4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine

C19H22ClFN4 — CID 112911271

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C19H22ClFN4/c1-13-11-18(24-15-7-8-17(21)16(20)12-15)25-19(23-13)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,22,23,24,25)
InChIKeyPYEZSOWOFFKFOY-UHFFFAOYSA-N
MW360.86 g/mol
LogP5.62
Rot. Bonds6

About 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112911271) has the molecular formula C19H22ClFN4 and a molecular weight of 360.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112911271
Molecular FormulaC19H22ClFN4
Molecular Weight360.86 g/mol
Exact Mass360.15
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(Cl)c2)nc(NCCC2=CCCCC2)n1
InChIInChI=1S/C19H22ClFN4/c1-13-11-18(24-15-7-8-17(21)16(20)12-15)25-19(23-13)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,22,23,24,25)
InChIKeyPYEZSOWOFFKFOY-UHFFFAOYSA-N
XLogP5.62
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.86
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112911296
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112911199
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-cyclopropyl-6-methylpyrimidine-2,4-diamine
CID 112907398
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109323370
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112911170
4-N-(4-chlorophenyl)-2-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922682
5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943216
2-N-(3-chloro-4-fluorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920099
4-N-(4-chlorophenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920686
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911101
4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920891
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112911271) is 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(F)c(Cl)c2)nc(NCCC2=CCCCC2)n1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is PYEZSOWOFFKFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4/c1-13-11-18(24-15-7-8-17(21)16(20)12-15)25-19(23-13)22-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 360.86 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).