5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione

C8H11Cl2N3O2 — CID 6194

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IUPAC5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1
InChIInChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)
InChIKeyIDPUKCWIGUEADI-UHFFFAOYSA-N
MW252.10 g/mol
LogP0.35
Rot. Bonds5

About 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione

5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione (PubChem CID 6194) has the molecular formula C8H11Cl2N3O2 and a molecular weight of 252.10 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione
PubChem CID6194
Molecular FormulaC8H11Cl2N3O2
Molecular Weight252.10 g/mol
Exact Mass251.02
IUPAC Name5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1
InChIInChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)
InChIKeyIDPUKCWIGUEADI-UHFFFAOYSA-N
XLogP0.35
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chloroethylaminouracil
CID 68216
5-(Chloroacetylamino)uracil
CID 253270
5-[Bis(2-chloroethyl)amino]-3-methylpyrimidine-2,4(1h,3h)-dione
CID 239403
5-Dichloroacetamidouracil
CID 95974
2-[5-[Bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 10892265
5-(2'-Chloroethyl)aminouracil
CID 236633
Uracil, 5-[bis(2-chloroethyl)amino]-1-methyl-
CID 239404
5-Bis-(2-chlorethyl)-aminouracil
CID 129691236
[4-Methyl-5-di(2-chloroethyl) amino-uracil]
CID 129818747
5-[(2-Chloroethyl)(2-fluoroethyl)amino]pyrimidine-2,4(1h,3h)-dione
CID 262487
2-chloro-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetamide
CID 253484
5-(Diethylamino)uracil
CID 3487741

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione (CID 6194) is 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1.
What is the InChIKey of 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione?
The InChIKey is IDPUKCWIGUEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15).
What are the key properties of 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione?
5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione has a molecular weight of 252.10 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).