1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine

C18H17ClN6 — CID 44533040

IUPAC1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine
SMILESCN(c1ccccc1)c1ccnc(/N=C(\N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H17ClN6/c1-25(15-5-3-2-4-6-15)16-11-12-21-18(23-16)24-17(20)22-14-9-7-13(19)8-10-14/h2-12H,1H3,(H3,20,21,22,23,24)
InChIKeyQIHOPXXLFREIAM-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine

1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine (PubChem CID 44533040) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine
PubChem CID44533040
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine
SMILESCN(c1ccccc1)c1ccnc(/N=C(\N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H17ClN6/c1-25(15-5-3-2-4-6-15)16-11-12-21-18(23-16)24-17(20)22-14-9-7-13(19)8-10-14/h2-12H,1H3,(H3,20,21,22,23,24)
InChIKeyQIHOPXXLFREIAM-UHFFFAOYSA-N
XLogP3.96
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-Chlorophenyl)-N'-(2-pyridinyl)urea
CID 769416
N2-(4-chlorophenyl)pyridine-2,3-diamine
CID 12445422
Bisanilinopyrimidine, 9h
CID 70702155
Bisanilinopyrimidine, 9j
CID 70702157
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
N2-(3,5-dichlorophenyl)-4-(1H-pyrrol-1-yl)-1,3,5-triazin-2-amine
CID 2730357
N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
5-fluoro-N,N'-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
N-(2-chlorophenyl)-4-(1H-pyrrol-1-yl)-1,3,5-triazin-2-amine
CID 2730361
2,4-Disubstituted Pyrimidine 2i
CID 5329422

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine (CID 44533040) is 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine is CN(c1ccccc1)c1ccnc(/N=C(\N)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
The InChIKey is QIHOPXXLFREIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6/c1-25(15-5-3-2-4-6-15)16-11-12-21-18(23-16)24-17(20)22-14-9-7-13(19)8-10-14/h2-12H,1H3,(H3,20,21,22,23,24).
What are the key properties of 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine has a molecular weight of 352.83 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(N-methylanilino)pyrimidin-2-yl]guanidine is sourced from PubChem (CID 44533040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).