3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride

C9H16Cl2N6O2 — CID 87865403

IUPAC3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride
SMILESCC1(N)N=CC(CNC(=O)N(CCCl)N=O)=CN1.Cl
InChIInChI=1S/C9H15ClN6O2.ClH/c1-9(11)13-5-7(6-14-9)4-12-8(17)16(15-18)3-2-10;/h5-6,13H,2-4,11H2,1H3,(H,12,17);1H
InChIKeyWXEUYVAAPHJIGT-UHFFFAOYSA-N
MW311.17 g/mol
LogP0.53
Rot. Bonds5

About 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride

3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride (PubChem CID 87865403) has the molecular formula C9H16Cl2N6O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride.

Molecular Properties

Compound Name3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride
PubChem CID87865403
Molecular FormulaC9H16Cl2N6O2
Molecular Weight311.17 g/mol
Exact Mass310.07
IUPAC Name3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride
SMILESCC1(N)N=CC(CNC(=O)N(CCCl)N=O)=CN1.Cl
InChIInChI=1S/C9H15ClN6O2.ClH/c1-9(11)13-5-7(6-14-9)4-12-8(17)16(15-18)3-2-10;/h5-6,13H,2-4,11H2,1H3,(H,12,17);1H
InChIKeyWXEUYVAAPHJIGT-UHFFFAOYSA-N
XLogP0.53
TPSA112.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride?
The IUPAC name of 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride (CID 87865403) is 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride.
What is the SMILES notation for 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride?
The canonical SMILES for 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride is CC1(N)N=CC(CNC(=O)N(CCCl)N=O)=CN1.Cl.
What is the InChIKey of 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride?
The InChIKey is WXEUYVAAPHJIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN6O2.ClH/c1-9(11)13-5-7(6-14-9)4-12-8(17)16(15-18)3-2-10;/h5-6,13H,2-4,11H2,1H3,(H,12,17);1H.
What are the key properties of 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride?
3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride has a molecular weight of 311.17 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methyl-1H-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride is sourced from PubChem (CID 87865403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).