4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide

C22H24Cl2N6O3 — CID 172594165

IUPAC4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide
SMILESCOCc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(CNC(C)C)c3)c2=O)c(Cl)c1
InChIInChI=1S/C22H24Cl2N6O3/c1-12(2)27-8-14-4-15(9-26-7-14)29-21(31)18-20(25)28-11-30(22(18)32)19-16(23)5-13(10-33-3)6-17(19)24/h4-7,9,11-12,27H,8,10,25H2,1-3H3,(H,29,31)
InChIKeyJUYUKHXHLKUXDJ-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.41
Rot. Bonds8

About 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide

4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide (PubChem CID 172594165) has the molecular formula C22H24Cl2N6O3 and a molecular weight of 491.38 g/mol. Its IUPAC name is 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide
PubChem CID172594165
Molecular FormulaC22H24Cl2N6O3
Molecular Weight491.38 g/mol
Exact Mass490.13
IUPAC Name4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide
SMILESCOCc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(CNC(C)C)c3)c2=O)c(Cl)c1
InChIInChI=1S/C22H24Cl2N6O3/c1-12(2)27-8-14-4-15(9-26-7-14)29-21(31)18-20(25)28-11-30(22(18)32)19-16(23)5-13(10-33-3)6-17(19)24/h4-7,9,11-12,27H,8,10,25H2,1-3H3,(H,29,31)
InChIKeyJUYUKHXHLKUXDJ-UHFFFAOYSA-N
XLogP3.41
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593773
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-(2-chloro-4-methoxy-6-methylphenyl)-6-oxo-N-(5-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxamide
CID 172593761
4-amino-1-(4-ethyl-2,6-dimethylphenyl)-N-(5-ethyl-3-pyridinyl)-6-oxopyrimidine-5-carboxamide
CID 172594225
4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593551
tert-butyl N-[(1R)-1-[5-[[4-amino-1-[4-(methoxymethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]propyl]carbamate
CID 172594050
methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine
CID 172593941
4-amino-N-[6-[(1R)-1-aminoethyl]pyrazin-2-yl]-1-(2,6-dichloro-4-ethoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172594145
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-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-[4-[(1R)-1,2-difluoroethyl]-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxamide
CID 172593772

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide (CID 172594165) is 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide is COCc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(CNC(C)C)c3)c2=O)c(Cl)c1.
What is the InChIKey of 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide?
The InChIKey is JUYUKHXHLKUXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O3/c1-12(2)27-8-14-4-15(9-26-7-14)29-21(31)18-20(25)28-11-30(22(18)32)19-16(23)5-13(10-33-3)6-17(19)24/h4-7,9,11-12,27H,8,10,25H2,1-3H3,(H,29,31).
What are the key properties of 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide?
4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide has a molecular weight of 491.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2,6-dichloro-4-(methoxymethyl)phenyl]-6-oxo-N-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 172594165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).