2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate

C23H27N5O2 — CID 19143174

IUPAC2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2N)c1C
InChIInChI=1S/C23H27N5O2/c1-14(2)12-30-23(29)17-8-10-18(11-9-17)27-21-20(24)22(26-13-25-21)28-19-7-5-6-15(3)16(19)4/h5-11,13-14H,12,24H2,1-4H3,(H2,25,26,27,28)
InChIKeyVUDLVKGELVVDOQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.98
Rot. Bonds7

About 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19143174) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID19143174
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2N)c1C
InChIInChI=1S/C23H27N5O2/c1-14(2)12-30-23(29)17-8-10-18(11-9-17)27-21-20(24)22(26-13-25-21)28-19-7-5-6-15(3)16(19)4/h5-11,13-14H,12,24H2,1-4H3,(H2,25,26,27,28)
InChIKeyVUDLVKGELVVDOQ-UHFFFAOYSA-N
XLogP4.98
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
2-methylpropyl 4-[[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19149560
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
2-methylpropyl 4-[[5-amino-6-[ethyl(naphthalen-1-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545832
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
2-methylpropyl 4-[[5-amino-6-(5-bromoquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
CID 19149539
2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate (CID 19143174) is 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate is Cc1cccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2N)c1C.
What is the InChIKey of 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is VUDLVKGELVVDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-14(2)12-30-23(29)17-8-10-18(11-9-17)27-21-20(24)22(26-13-25-21)28-19-7-5-6-15(3)16(19)4/h5-11,13-14H,12,24H2,1-4H3,(H2,25,26,27,28).
What are the key properties of 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 405.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19143174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).