N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine

C20H16ClFN6 — CID 174557041

IUPACN-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncncc2-c2ccccc2NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C20H16ClFN6/c21-17-7-13(5-6-18(17)22)28-20-16(10-24-12-27-20)15-3-1-2-4-19(15)25-9-14-8-23-11-26-14/h1-8,10-12,25H,9H2,(H,23,26)(H,24,27,28)
InChIKeyMYKSSTKLIWNHLN-UHFFFAOYSA-N
MW394.84 g/mol
LogP5.01
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine (PubChem CID 174557041) has the molecular formula C20H16ClFN6 and a molecular weight of 394.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine
PubChem CID174557041
Molecular FormulaC20H16ClFN6
Molecular Weight394.84 g/mol
Exact Mass394.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncncc2-c2ccccc2NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C20H16ClFN6/c21-17-7-13(5-6-18(17)22)28-20-16(10-24-12-27-20)15-3-1-2-4-19(15)25-9-14-8-23-11-26-14/h1-8,10-12,25H,9H2,(H,23,26)(H,24,27,28)
InChIKeyMYKSSTKLIWNHLN-UHFFFAOYSA-N
XLogP5.01
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.84
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 24945906
2-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62762095
2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline
CID 62761938
3-fluoro-N-(1H-imidazol-5-ylmethyl)-2-methylaniline
CID 62762313
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-(1H-imidazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 62762264
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153096
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine (CID 174557041) is N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine is Fc1ccc(Nc2ncncc2-c2ccccc2NCc2cnc[nH]2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine?
The InChIKey is MYKSSTKLIWNHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6/c21-17-7-13(5-6-18(17)22)28-20-16(10-24-12-27-20)15-3-1-2-4-19(15)25-9-14-8-23-11-26-14/h1-8,10-12,25H,9H2,(H,23,26)(H,24,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine has a molecular weight of 394.84 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-[2-(1H-imidazol-5-ylmethylamino)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 174557041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).