4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide

C19H18Cl2N6O3 — CID 172593584

IUPAC4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc([C@H](C)N)c3)c2=O)c(Cl)c1
InChIInChI=1S/C19H18Cl2N6O3/c1-9(22)10-3-11(7-24-6-10)26-18(28)15-17(23)25-8-27(19(15)29)16-13(20)4-12(30-2)5-14(16)21/h3-9H,22-23H2,1-2H3,(H,26,28)/t9-/m0/s1
InChIKeyKCFJJZPQSLFHRG-VIFPVBQESA-N
MW449.30 g/mol
LogP2.80
Rot. Bonds5

About 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide

4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide (PubChem CID 172593584) has the molecular formula C19H18Cl2N6O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide
PubChem CID172593584
Molecular FormulaC19H18Cl2N6O3
Molecular Weight449.30 g/mol
Exact Mass448.08
IUPAC Name4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc([C@H](C)N)c3)c2=O)c(Cl)c1
InChIInChI=1S/C19H18Cl2N6O3/c1-9(22)10-3-11(7-24-6-10)26-18(28)15-17(23)25-8-27(19(15)29)16-13(20)4-12(30-2)5-14(16)21/h3-9H,22-23H2,1-2H3,(H,26,28)/t9-/m0/s1
InChIKeyKCFJJZPQSLFHRG-VIFPVBQESA-N
XLogP2.80
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-[(1R)-1-(methylamino)ethyl]-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593944
4-amino-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxo-N-(5-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxamide
CID 172593761
4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593551
4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
CID 172593772
tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate
CID 172594077
4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide
CID 172594165
4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593773
4-amino-N-[6-[(1R)-1-aminoethyl]pyrazin-2-yl]-1-(2,6-dichloro-4-ethoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172594145
4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-N-[5-(2-methoxyethyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172594188
4-amino-1-(4-methoxy-2,6-dimethylphenyl)-6-oxo-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 172593638
4-amino-N-[5-[(1S)-1-aminopropyl]-3-pyridinyl]-1-[4-(difluoromethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
CID 172593596
methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine
CID 172593941

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide (CID 172593584) is 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide is COc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc([C@H](C)N)c3)c2=O)c(Cl)c1.
What is the InChIKey of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is KCFJJZPQSLFHRG-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18Cl2N6O3/c1-9(22)10-3-11(7-24-6-10)26-18(28)15-17(23)25-8-27(19(15)29)16-13(20)4-12(30-2)5-14(16)21/h3-9H,22-23H2,1-2H3,(H,26,28)/t9-/m0/s1.
What are the key properties of 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide?
4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 449.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 172593584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).