[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide

C11H8ClN5 — CID 14279659

IUPAC[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide
SMILESN#C/N=c1\ncccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H8ClN5/c12-10-3-2-9(6-15-10)7-17-5-1-4-14-11(17)16-8-13/h1-6H,7H2/b16-11+
InChIKeyNIUAMVWCFYZBNZ-LFIBNONCSA-N
MW245.67 g/mol
LogP1.36
Rot. Bonds2

About [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide

[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide (PubChem CID 14279659) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide
PubChem CID14279659
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide
SMILESN#C/N=c1\ncccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H8ClN5/c12-10-3-2-9(6-15-10)7-17-5-1-4-14-11(17)16-8-13/h1-6H,7H2/b16-11+
InChIKeyNIUAMVWCFYZBNZ-LFIBNONCSA-N
XLogP1.36
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide?
The IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide (CID 14279659) is [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide.
What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide?
The canonical SMILES for [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide is N#C/N=c1\ncccn1Cc1ccc(Cl)nc1.
What is the InChIKey of [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide?
The InChIKey is NIUAMVWCFYZBNZ-LFIBNONCSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-10-3-2-9(6-15-10)7-17-5-1-4-14-11(17)16-8-13/h1-6H,7H2/b16-11+.
What are the key properties of [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide?
[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide has a molecular weight of 245.67 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide is sourced from PubChem (CID 14279659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).