5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride

C10H16Cl3N3O2 — CID 21144240

IUPAC5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN(CCCl)CCCl.Cl
InChIInChI=1S/C10H15Cl2N3O2.ClH/c1-7-8(9(16)14-10(17)13-7)6-15(4-2-11)5-3-12;/h2-6H2,1H3,(H2,13,14,16,17);1H
InChIKeyMKGLLNZSVDWDND-UHFFFAOYSA-N
MW316.62 g/mol
LogP1.07
Rot. Bonds6

About 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride

5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride (PubChem CID 21144240) has the molecular formula C10H16Cl3N3O2 and a molecular weight of 316.62 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
PubChem CID21144240
Molecular FormulaC10H16Cl3N3O2
Molecular Weight316.62 g/mol
Exact Mass315.03
IUPAC Name5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN(CCCl)CCCl.Cl
InChIInChI=1S/C10H15Cl2N3O2.ClH/c1-7-8(9(16)14-10(17)13-7)6-15(4-2-11)5-3-12;/h2-6H2,1H3,(H2,13,14,16,17);1H
InChIKeyMKGLLNZSVDWDND-UHFFFAOYSA-N
XLogP1.07
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.62
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride (CID 21144240) is 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride is Cc1[nH]c(=O)[nH]c(=O)c1CN(CCCl)CCCl.Cl.
What is the InChIKey of 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
The InChIKey is MKGLLNZSVDWDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O2.ClH/c1-7-8(9(16)14-10(17)13-7)6-15(4-2-11)5-3-12;/h2-6H2,1H3,(H2,13,14,16,17);1H.
What are the key properties of 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride has a molecular weight of 316.62 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 21144240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).