2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

C26H34N6O3S — CID 143003263

IUPAC2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncc(C)c(Nc2ccccc2SNC)n1
InChIInChI=1S/C26H34N6O3S/c1-5-34-22-16-21(32-11-13-33-14-12-32)23(35-6-2)15-20(22)30-26-28-17-18(3)25(31-26)29-19-9-7-8-10-24(19)36-27-4/h7-10,15-17,27H,5-6,11-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyDUQOXKFPDCMSGP-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.13
Rot. Bonds11

About 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 143003263) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
PubChem CID143003263
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncc(C)c(Nc2ccccc2SNC)n1
InChIInChI=1S/C26H34N6O3S/c1-5-34-22-16-21(32-11-13-33-14-12-32)23(35-6-2)15-20(22)30-26-28-17-18(3)25(31-26)29-19-9-7-8-10-24(19)36-27-4/h7-10,15-17,27H,5-6,11-14H2,1-4H3,(H2,28,29,30,31)
InChIKeyDUQOXKFPDCMSGP-UHFFFAOYSA-N
XLogP5.13
TPSA92.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 59737671
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-propan-2-ylquinazolin-4-amine
CID 21003902
4-N-(2-ethoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80763275
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide
CID 143003174
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010321
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzenesulfonamide
CID 2747437
6-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226479
5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764494
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792595
5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 58235779
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (CID 143003263) is 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is CCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncc(C)c(Nc2ccccc2SNC)n1.
What is the InChIKey of 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DUQOXKFPDCMSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-5-34-22-16-21(32-11-13-33-14-12-32)23(35-6-2)15-20(22)30-26-28-17-18(3)25(31-26)29-19-9-7-8-10-24(19)36-27-4/h7-10,15-17,27H,5-6,11-14H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?
2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 510.66 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143003263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).