methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate

C19H17ClN4O3 — CID 25242463

IUPACmethyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-26-19(25)16-17(21)22-11-23-18(16)24-13-7-8-15(14(20)9-13)27-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,21,22,23,24)
InChIKeyVMWBVIFBGIIXSH-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.82
Rot. Bonds6

About methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate

methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate (PubChem CID 25242463) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate
PubChem CID25242463
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Namemethyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-26-19(25)16-17(21)22-11-23-18(16)24-13-7-8-15(14(20)9-13)27-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,21,22,23,24)
InChIKeyVMWBVIFBGIIXSH-UHFFFAOYSA-N
XLogP3.82
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 25271515
4-amino-6-(3-chloro-4-phenylmethoxyanilino)-N'-(3-morpholin-4-ylpropanoyl)pyrimidine-5-carbohydrazide
CID 44562431
6-bromo-N-(3-chloro-4-phenylmethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118364959
4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide
CID 170746671
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
CID 80763406
4-N-[3-chloro-4-(pyridin-4-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 69221072
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate (CID 25242463) is methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate is COC(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate?
The InChIKey is VMWBVIFBGIIXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-26-19(25)16-17(21)22-11-23-18(16)24-13-7-8-15(14(20)9-13)27-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,21,22,23,24).
What are the key properties of methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate?
methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 25242463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).