N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide

C19H24N6O2 — CID 166655431

IUPACN-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CC)C(O)N(CC)C2
InChIInChI=1S/C19H24N6O2/c1-4-16(26)21-14-9-7-8-10-15(14)22-18-20-11-13-12-24(5-2)19(27)25(6-3)17(13)23-18/h4,7-11,19,27H,1,5-6,12H2,2-3H3,(H,21,26)(H,20,22,23)
InChIKeyKDFMOWPICVMLBK-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.28
Rot. Bonds6

About N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide

N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 166655431) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID166655431
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC NameN-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CC)C(O)N(CC)C2
InChIInChI=1S/C19H24N6O2/c1-4-16(26)21-14-9-7-8-10-15(14)22-18-20-11-13-12-24(5-2)19(27)25(6-3)17(13)23-18/h4,7-11,19,27H,1,5-6,12H2,2-3H3,(H,21,26)(H,20,22,23)
InChIKeyKDFMOWPICVMLBK-UHFFFAOYSA-N
XLogP2.28
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655002
N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655088
N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166654994
N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 86269579
N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655333
N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 144709093
N-[2-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655107
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-4-ethylbenzamide
CID 90330992
N-[3-(7-anilino-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]prop-2-enamide
CID 57341102
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
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660
N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155432598

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide (CID 166655431) is N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CC)C(O)N(CC)C2.
What is the InChIKey of N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is KDFMOWPICVMLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-4-16(26)21-14-9-7-8-10-15(14)22-18-20-11-13-12-24(5-2)19(27)25(6-3)17(13)23-18/h4,7-11,19,27H,1,5-6,12H2,2-3H3,(H,21,26)(H,20,22,23).
What are the key properties of N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide?
N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 368.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166655431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).