4-(butylamino)-2-chloropyrimidine-5-carbonitrile

C9H11ClN4 — CID 22390630

IUPAC4-(butylamino)-2-chloropyrimidine-5-carbonitrile
SMILESCCCCNc1nc(Cl)ncc1C#N
InChIInChI=1S/C9H11ClN4/c1-2-3-4-12-8-7(5-11)6-13-9(10)14-8/h6H,2-4H2,1H3,(H,12,13,14)
InChIKeyLUVZGTCTNBCXBZ-UHFFFAOYSA-N
MW210.67 g/mol
LogP2.21
Rot. Bonds4

About 4-(butylamino)-2-chloropyrimidine-5-carbonitrile

4-(butylamino)-2-chloropyrimidine-5-carbonitrile (PubChem CID 22390630) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 4-(butylamino)-2-chloropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(butylamino)-2-chloropyrimidine-5-carbonitrile
PubChem CID22390630
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name4-(butylamino)-2-chloropyrimidine-5-carbonitrile
SMILESCCCCNc1nc(Cl)ncc1C#N
InChIInChI=1S/C9H11ClN4/c1-2-3-4-12-8-7(5-11)6-13-9(10)14-8/h6H,2-4H2,1H3,(H,12,13,14)
InChIKeyLUVZGTCTNBCXBZ-UHFFFAOYSA-N
XLogP2.21
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-2-chloropyrimidine-5-carbonitrile?
The IUPAC name of 4-(butylamino)-2-chloropyrimidine-5-carbonitrile (CID 22390630) is 4-(butylamino)-2-chloropyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(butylamino)-2-chloropyrimidine-5-carbonitrile?
The canonical SMILES for 4-(butylamino)-2-chloropyrimidine-5-carbonitrile is CCCCNc1nc(Cl)ncc1C#N.
What is the InChIKey of 4-(butylamino)-2-chloropyrimidine-5-carbonitrile?
The InChIKey is LUVZGTCTNBCXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c1-2-3-4-12-8-7(5-11)6-13-9(10)14-8/h6H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 4-(butylamino)-2-chloropyrimidine-5-carbonitrile?
4-(butylamino)-2-chloropyrimidine-5-carbonitrile has a molecular weight of 210.67 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-chloropyrimidine-5-carbonitrile is sourced from PubChem (CID 22390630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).