6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine

C20H21ClFN5O — CID 143258526

IUPAC6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
SMILESCNc1c(Nc2ccc(OC)c(Cl)c2)nc(-c2ccc(F)cc2)nc1C(C)N
InChIInChI=1S/C20H21ClFN5O/c1-11(23)17-18(24-2)20(25-14-8-9-16(28-3)15(21)10-14)27-19(26-17)12-4-6-13(22)7-5-12/h4-11,24H,23H2,1-3H3,(H,25,26,27)
InChIKeyPFVPGXPAZNNMHN-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.75
Rot. Bonds6

About 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine

6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine (PubChem CID 143258526) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
PubChem CID143258526
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
SMILESCNc1c(Nc2ccc(OC)c(Cl)c2)nc(-c2ccc(F)cc2)nc1C(C)N
InChIInChI=1S/C20H21ClFN5O/c1-11(23)17-18(24-2)20(25-14-8-9-16(28-3)15(21)10-14)27-19(26-17)12-4-6-13(22)7-5-12/h4-11,24H,23H2,1-3H3,(H,25,26,27)
InChIKeyPFVPGXPAZNNMHN-UHFFFAOYSA-N
XLogP4.75
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine with MolForge

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Related Compounds

2-chloro-4-[[6-ethyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]amino]phenol
CID 143258465
6-ethanimidoyl-2-(4-fluorophenyl)-4-N-(4-methoxy-3-methylphenyl)-5-N-methylpyrimidine-4,5-diamine
CID 143258543
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
CID 80763406
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)quinolin-4-amine
CID 11717826
2-(3-chloro-4-methoxyanilino)-5-fluorobenzonitrile
CID 55231919
4-N-(3-chloro-4-methoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80762990
4-N-(3-chloro-4-methoxyphenyl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80763195
4-(3-chloro-4-methoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 166194851
4-N-(3-chloro-4-methoxyphenyl)-6-N-(4-chlorophenyl)-2-phenylpyrimidine-4,6-diamine
CID 171320844
4-N-(3-chloro-4-methoxyphenyl)-6-ethanimidoyl-5-N-methyl-2-thiophen-2-ylpyrimidine-4,5-diamine
CID 143258508
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110585874
2-(3-chloro-4-methoxyphenyl)-N,6-dimethylpyrimidin-4-amine
CID 65022234

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
The IUPAC name of 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine (CID 143258526) is 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine is CNc1c(Nc2ccc(OC)c(Cl)c2)nc(-c2ccc(F)cc2)nc1C(C)N.
What is the InChIKey of 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
The InChIKey is PFVPGXPAZNNMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-11(23)17-18(24-2)20(25-14-8-9-16(28-3)15(21)10-14)27-19(26-17)12-4-6-13(22)7-5-12/h4-11,24H,23H2,1-3H3,(H,25,26,27).
What are the key properties of 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine?
6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine has a molecular weight of 401.87 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 143258526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).