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

C18H17ClN6 — CID 67840291

IUPAC1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine
SMILES[H]/N=C(\N)N(c1ccc(Cl)cc1)c1nccc(N(C)c2ccccc2)n1
InChIInChI=1S/C18H17ClN6/c1-24(14-5-3-2-4-6-14)16-11-12-22-18(23-16)25(17(20)21)15-9-7-13(19)8-10-15/h2-12H,1H3,(H3,20,21)
InChIKeyUKXDBIWFGKPSHA-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.93
Rot. Bonds4

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

1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine (PubChem CID 67840291) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine
PubChem CID67840291
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine
SMILES[H]/N=C(\N)N(c1ccc(Cl)cc1)c1nccc(N(C)c2ccccc2)n1
InChIInChI=1S/C18H17ClN6/c1-24(14-5-3-2-4-6-14)16-11-12-22-18(23-16)25(17(20)21)15-9-7-13(19)8-10-15/h2-12H,1H3,(H3,20,21)
InChIKeyUKXDBIWFGKPSHA-UHFFFAOYSA-N
XLogP3.93
TPSA82.13 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 ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine (CID 67840291) is 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine is [H]/N=C(\N)N(c1ccc(Cl)cc1)c1nccc(N(C)c2ccccc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
The InChIKey is UKXDBIWFGKPSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6/c1-24(14-5-3-2-4-6-14)16-11-12-22-18(23-16)25(17(20)21)15-9-7-13(19)8-10-15/h2-12H,1H3,(H3,20,21).
What are the key properties of 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine?
1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine has a molecular weight of 352.83 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[4-(N-methylanilino)pyrimidin-2-yl]guanidine is sourced from PubChem (CID 67840291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).