4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide

C21H19Cl2F2N5O3 — CID 172593773

IUPAC4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
SMILESCCOc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(CCC(F)F)c3)c2=O)c(Cl)c1
InChIInChI=1S/C21H19Cl2F2N5O3/c1-2-33-13-6-14(22)18(15(23)7-13)30-10-28-19(26)17(21(30)32)20(31)29-12-5-11(8-27-9-12)3-4-16(24)25/h5-10,16H,2-4,26H2,1H3,(H,29,31)
InChIKeyHKSGOSJBMHTMBN-UHFFFAOYSA-N
MW498.32 g/mol
LogP4.37
Rot. Bonds8

About 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide

4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 172593773) has the molecular formula C21H19Cl2F2N5O3 and a molecular weight of 498.32 g/mol. Its IUPAC name is 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
PubChem CID172593773
Molecular FormulaC21H19Cl2F2N5O3
Molecular Weight498.32 g/mol
Exact Mass497.08
IUPAC Name4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
SMILESCCOc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(CCC(F)F)c3)c2=O)c(Cl)c1
InChIInChI=1S/C21H19Cl2F2N5O3/c1-2-33-13-6-14(22)18(15(23)7-13)30-10-28-19(26)17(21(30)32)20(31)29-12-5-11(8-27-9-12)3-4-16(24)25/h5-10,16H,2-4,26H2,1H3,(H,29,31)
InChIKeyHKSGOSJBMHTMBN-UHFFFAOYSA-N
XLogP4.37
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-N-[5-(2-methoxyethyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172594188
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-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide
CID 172594165
4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172593584
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-(4-ethyl-2,6-dimethylphenyl)-N-(5-ethyl-3-pyridinyl)-6-oxopyrimidine-5-carboxamide
CID 172594225
4-amino-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxo-N-(5-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxamide
CID 172593761
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-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593551
4-amino-N-[5-[(1S)-1-aminopropyl]-3-pyridinyl]-1-[4-(difluoromethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
CID 172593596
4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
CID 172593772
4-amino-1-(2,6-dichlorophenyl)-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 172593964

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide (CID 172593773) is 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide is CCOc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(CCC(F)F)c3)c2=O)c(Cl)c1.
What is the InChIKey of 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is HKSGOSJBMHTMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N5O3/c1-2-33-13-6-14(22)18(15(23)7-13)30-10-28-19(26)17(21(30)32)20(31)29-12-5-11(8-27-9-12)3-4-16(24)25/h5-10,16H,2-4,26H2,1H3,(H,29,31).
What are the key properties of 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 498.32 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 172593773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).