2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate

C27H29N5O2 — CID 22545832

IUPAC2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCN(c1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1N)c1cccc2ccccc12
InChIInChI=1S/C27H29N5O2/c1-4-32(23-11-7-9-19-8-5-6-10-22(19)23)26-24(28)25(29-17-30-26)31-21-14-12-20(13-15-21)27(33)34-16-18(2)3/h5-15,17-18H,4,16,28H2,1-3H3,(H,29,30,31)
InChIKeyOGNTUALZOWIYRN-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.93
Rot. Bonds8

About 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 22545832) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID22545832
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCN(c1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1N)c1cccc2ccccc12
InChIInChI=1S/C27H29N5O2/c1-4-32(23-11-7-9-19-8-5-6-10-22(19)23)26-24(28)25(29-17-30-26)31-21-14-12-20(13-15-21)27(33)34-16-18(2)3/h5-15,17-18H,4,16,28H2,1-3H3,(H,29,30,31)
InChIKeyOGNTUALZOWIYRN-UHFFFAOYSA-N
XLogP5.93
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-N-(3,4-dimethylphenyl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545724
2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 19143174
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
4-N-ethyl-6-N-methyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545734
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545791
6-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-N-ethyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545833
4-N-ethyl-6-N-(2-methylquinolin-5-yl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545924
2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
CID 19149539
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484446

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate (CID 22545832) is 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate is CCN(c1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1N)c1cccc2ccccc12.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is OGNTUALZOWIYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-4-32(23-11-7-9-19-8-5-6-10-22(19)23)26-24(28)25(29-17-30-26)31-21-14-12-20(13-15-21)27(33)34-16-18(2)3/h5-15,17-18H,4,16,28H2,1-3H3,(H,29,30,31).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 455.56 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).