2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

C21H20FN5O3 — CID 66557088

IUPAC2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC3=CC=C4OC=CC(N)=C4C3)ncc2F)cc(OC)c1
InChIInChI=1S/C21H20FN5O3/c1-28-14-7-13(8-15(10-14)29-2)25-20-17(22)11-24-21(27-20)26-12-3-4-19-16(9-12)18(23)5-6-30-19/h3-8,10-11H,9,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyHVGQMVZQQCTZNR-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.72
Rot. Bonds6

About 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 66557088) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID66557088
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(NC3=CC=C4OC=CC(N)=C4C3)ncc2F)cc(OC)c1
InChIInChI=1S/C21H20FN5O3/c1-28-14-7-13(8-15(10-14)29-2)25-20-17(22)11-24-21(27-20)26-12-3-4-19-16(9-12)18(23)5-6-30-19/h3-8,10-11H,9,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyHVGQMVZQQCTZNR-UHFFFAOYSA-N
XLogP3.72
TPSA103.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine with MolForge

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Related Compounds

5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
5-bromo-N-(3,5-dimethoxyphenyl)-4-hydrazinylpyrimidin-2-amine
CID 59353304
5-chloro-N-(3,5-dimethoxyphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80919912
[5-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 68955137
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
(E)-3-[4-[[2-(3,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoic acid
CID 68665827
4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 67277131
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
2-N-(5-amino-2-methoxyphenyl)-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 89188920
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 176696628

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (CID 66557088) is 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is COc1cc(Nc2nc(NC3=CC=C4OC=CC(N)=C4C3)ncc2F)cc(OC)c1.
What is the InChIKey of 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is HVGQMVZQQCTZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-28-14-7-13(8-15(10-14)29-2)25-20-17(22)11-24-21(27-20)26-12-3-4-19-16(9-12)18(23)5-6-30-19/h3-8,10-11H,9,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 409.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 66557088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).