N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen

C30H41N7O6 — CID 143583247

IUPACN-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen
SMILESCCONC(=O)c1cc(OC)cc(N2Cc3cnc(Nc4ccc(N5CCCOCC5)cc4)nc3N(CC)C2=O)c1OC.[H][H].[H][H]
InChIInChI=1S/C30H37N7O6.2H2/c1-5-36-27-20(18-31-29(33-27)32-21-8-10-22(11-9-21)35-12-7-14-42-15-13-35)19-37(30(36)39)25-17-23(40-3)16-24(26(25)41-4)28(38)34-43-6-2;;/h8-11,16-18H,5-7,12-15,19H2,1-4H3,(H,34,38)(H,31,32,33);2*1H
InChIKeySVZCTADRLKZDPR-UHFFFAOYSA-N
MW595.70 g/mol
LogP4.60
Rot. Bonds10

About N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen

N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen (PubChem CID 143583247) has the molecular formula C30H41N7O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen.

Molecular Properties

Compound NameN-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen
PubChem CID143583247
Molecular FormulaC30H41N7O6
Molecular Weight595.70 g/mol
Exact Mass595.31
IUPAC NameN-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen
SMILESCCONC(=O)c1cc(OC)cc(N2Cc3cnc(Nc4ccc(N5CCCOCC5)cc4)nc3N(CC)C2=O)c1OC.[H][H].[H][H]
InChIInChI=1S/C30H37N7O6.2H2/c1-5-36-27-20(18-31-29(33-27)32-21-8-10-22(11-9-21)35-12-7-14-42-15-13-35)19-37(30(36)39)25-17-23(40-3)16-24(26(25)41-4)28(38)34-43-6-2;;/h8-11,16-18H,5-7,12-15,19H2,1-4H3,(H,34,38)(H,31,32,33);2*1H
InChIKeySVZCTADRLKZDPR-UHFFFAOYSA-N
XLogP4.60
TPSA130.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[4-[[1-[(4-aminophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetate
CID 155709943
N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 91521239
N-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-7-(4-piperazin-1-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide;2-[4-[4-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-[[4-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 164960520
3-(3,5-dimethoxyphenyl)-1-ethyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 68859950
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 163679428
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 90436906
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841
1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 157162806
3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
CID 15950887
diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
CID 1190175
methanamine;methanol;3-methoxy-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzaldehyde
CID 144699807

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen?
The IUPAC name of N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen (CID 143583247) is N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen.
What is the SMILES notation for N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen?
The canonical SMILES for N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen is CCONC(=O)c1cc(OC)cc(N2Cc3cnc(Nc4ccc(N5CCCOCC5)cc4)nc3N(CC)C2=O)c1OC.[H][H].[H][H].
What is the InChIKey of N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen?
The InChIKey is SVZCTADRLKZDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O6.2H2/c1-5-36-27-20(18-31-29(33-27)32-21-8-10-22(11-9-21)35-12-7-14-42-15-13-35)19-37(30(36)39)25-17-23(40-3)16-24(26(25)41-4)28(38)34-43-6-2;;/h8-11,16-18H,5-7,12-15,19H2,1-4H3,(H,34,38)(H,31,32,33);2*1H.
What are the key properties of N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen?
N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen has a molecular weight of 595.70 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-3-[1-ethyl-7-[4-(1,4-oxazepan-4-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2,5-dimethoxybenzamide;molecular hydrogen is sourced from PubChem (CID 143583247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).