5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride

C10H16Cl3N3O2 — CID 90680091

IUPAC5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1cc(CN(CCCl)CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C10H15Cl2N3O2.ClH/c1-14-6-8(9(16)13-10(14)17)7-15(4-2-11)5-3-12;/h6H,2-5,7H2,1H3,(H,13,16,17);1H
InChIKeyAEPSYEBBHKNNAK-UHFFFAOYSA-N
MW316.62 g/mol
LogP0.77
Rot. Bonds6

About 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride

5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride (PubChem CID 90680091) has the molecular formula C10H16Cl3N3O2 and a molecular weight of 316.62 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride
PubChem CID90680091
Molecular FormulaC10H16Cl3N3O2
Molecular Weight316.62 g/mol
Exact Mass315.03
IUPAC Name5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride
SMILESCl.Cn1cc(CN(CCCl)CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C10H15Cl2N3O2.ClH/c1-14-6-8(9(16)13-10(14)17)7-15(4-2-11)5-3-12;/h6H,2-5,7H2,1H3,(H,13,16,17);1H
InChIKeyAEPSYEBBHKNNAK-UHFFFAOYSA-N
XLogP0.77
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.62
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thyminalkamine
CID 145961
Thyminalkylamine
CID 145962
Uracil, 5-(((2-chloroethyl)(2-fluoroethyl)amino)methyl)-, monohydrochloride
CID 201279
1-[(Z)-4-chlorobut-2-enyl]-5-methylpyrimidine-2,4-dione
CID 14408824
1-(4-Chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione
CID 14408834
5-[bis(2-chloroethyl)aminomethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
CID 21144240
5-[Bis(2-chloroethyl)aminomethyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 24194707
1-[3-[3-(3-Aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;hydrochloride
CID 70682144
1-[3-[3-(3-Aminopropylamino)propylamino]propyl]-5-methylpyrimidine-2,4-dione;trihydrochloride
CID 127037343
2,4(1H,3H)-Pyrimidinedione, 1-(2-chloroethyl)-5-methyl-
CID 592340
2,2-dimethyl-N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl]propanamide
CID 3090194
1-[(E)-1,2-dichloroethenyl]-5-methylpyrimidine-2,4-dione
CID 10353434

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride (CID 90680091) is 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride is Cl.Cn1cc(CN(CCCl)CCCl)c(=O)[nH]c1=O.
What is the InChIKey of 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
The InChIKey is AEPSYEBBHKNNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O2.ClH/c1-14-6-8(9(16)13-10(14)17)7-15(4-2-11)5-3-12;/h6H,2-5,7H2,1H3,(H,13,16,17);1H.
What are the key properties of 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride has a molecular weight of 316.62 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)aminomethyl]-1-methylpyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 90680091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).