4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine

C21H20Cl2FN5O — CID 67276852

IUPAC4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine
SMILESCNC.Cc1cc2cc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)ccc2o1
InChIInChI=1S/C19H13Cl2FN4O.C2H7N/c1-10-6-11-7-12(3-5-17(11)27-10)25-19-23-9-16(22)18(26-19)24-13-2-4-14(20)15(21)8-13;1-3-2/h2-9H,1H3,(H2,23,24,25,26);3H,1-2H3
InChIKeyZNRSRIYVBBATRL-UHFFFAOYSA-N
MW448.33 g/mol
LogP6.30
Rot. Bonds4

About 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine

4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine (PubChem CID 67276852) has the molecular formula C21H20Cl2FN5O and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine.

Molecular Properties

Compound Name4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine
PubChem CID67276852
Molecular FormulaC21H20Cl2FN5O
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Name4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine
SMILESCNC.Cc1cc2cc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)ccc2o1
InChIInChI=1S/C19H13Cl2FN4O.C2H7N/c1-10-6-11-7-12(3-5-17(11)27-10)25-19-23-9-16(22)18(26-19)24-13-2-4-14(20)15(21)8-13;1-3-2/h2-9H,1H3,(H2,23,24,25,26);3H,1-2H3
InChIKeyZNRSRIYVBBATRL-UHFFFAOYSA-N
XLogP6.30
TPSA75.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-amino-3-methylphenyl)-4-N-(4-chlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 142899048
6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556231
2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 67277592
3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide
CID 67277871
N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
CID 67233855
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
2-N-(3,4-dichlorophenyl)-5-N-dimethylphosphoryl-4-N-methylpyrimidine-2,4,5-triamine
CID 21077439
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine?
The IUPAC name of 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine (CID 67276852) is 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine.
What is the SMILES notation for 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine?
The canonical SMILES for 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine is CNC.Cc1cc2cc(Nc3ncc(F)c(Nc4ccc(Cl)c(Cl)c4)n3)ccc2o1.
What is the InChIKey of 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine?
The InChIKey is ZNRSRIYVBBATRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN4O.C2H7N/c1-10-6-11-7-12(3-5-17(11)27-10)25-19-23-9-16(22)18(26-19)24-13-2-4-14(20)15(21)8-13;1-3-2/h2-9H,1H3,(H2,23,24,25,26);3H,1-2H3.
What are the key properties of 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine?
4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine has a molecular weight of 448.33 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichlorophenyl)-5-fluoro-2-N-(2-methyl-1-benzofuran-5-yl)pyrimidine-2,4-diamine;N-methylmethanamine is sourced from PubChem (CID 67276852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).