2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid

C10H13Cl2N3O4 — CID 10892265

IUPAC2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C10H13Cl2N3O4/c11-1-3-14(4-2-12)7-5-15(6-8(16)17)10(19)13-9(7)18/h5H,1-4,6H2,(H,16,17)(H,13,18,19)
InChIKeyPNQHMUVIGKOMFK-UHFFFAOYSA-N
MW310.14 g/mol
LogP-0.09
Rot. Bonds7

About 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid

2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 10892265) has the molecular formula C10H13Cl2N3O4 and a molecular weight of 310.14 g/mol. Its IUPAC name is 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID10892265
Molecular FormulaC10H13Cl2N3O4
Molecular Weight310.14 g/mol
Exact Mass309.03
IUPAC Name2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C10H13Cl2N3O4/c11-1-3-14(4-2-12)7-5-15(6-8(16)17)10(19)13-9(7)18/h5H,1-4,6H2,(H,16,17)(H,13,18,19)
InChIKeyPNQHMUVIGKOMFK-UHFFFAOYSA-N
XLogP-0.09
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 10892265) is 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid is O=C(O)Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O.
What is the InChIKey of 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is PNQHMUVIGKOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3O4/c11-1-3-14(4-2-12)7-5-15(6-8(16)17)10(19)13-9(7)18/h5H,1-4,6H2,(H,16,17)(H,13,18,19).
What are the key properties of 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 310.14 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10892265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).