3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride

C9H14Cl2N6O2 — CID 139061274

IUPAC3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride
SMILESCc1nc(N)c(CNC(=O)N(CCCl)N=O)c[nH+]1.[Cl-]
InChIInChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H
InChIKeyKPMKNHGAPDCYLP-UHFFFAOYSA-N
MW309.16 g/mol
LogP-2.78
Rot. Bonds5

About 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride

3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride (PubChem CID 139061274) has the molecular formula C9H14Cl2N6O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride.

Molecular Properties

Compound Name3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride
PubChem CID139061274
Molecular FormulaC9H14Cl2N6O2
Molecular Weight309.16 g/mol
Exact Mass308.06
IUPAC Name3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride
SMILESCc1nc(N)c(CNC(=O)N(CCCl)N=O)c[nH+]1.[Cl-]
InChIInChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H
InChIKeyKPMKNHGAPDCYLP-UHFFFAOYSA-N
XLogP-2.78
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 5-2.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride?
The IUPAC name of 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride (CID 139061274) is 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride.
What is the SMILES notation for 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride?
The canonical SMILES for 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride is Cc1nc(N)c(CNC(=O)N(CCCl)N=O)c[nH+]1.[Cl-].
What is the InChIKey of 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride?
The InChIKey is KPMKNHGAPDCYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H.
What are the key properties of 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride?
3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride has a molecular weight of 309.16 g/mol, XLogP of -2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea chloride is sourced from PubChem (CID 139061274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).