2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride

C11H18Cl4N4O4 — CID 131875195

IUPAC2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.NC(Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H16Cl2N4O4.2ClH/c12-1-3-16(4-2-13)8-6-17(5-7(14)10(19)20)11(21)15-9(8)18;;/h6-7H,1-5,14H2,(H,19,20)(H,15,18,21);2*1H
InChIKeyAQGGYDNPDVTYOT-UHFFFAOYSA-N
MW412.10 g/mol
LogP0.08
Rot. Bonds8

About 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride

2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride (PubChem CID 131875195) has the molecular formula C11H18Cl4N4O4 and a molecular weight of 412.10 g/mol. Its IUPAC name is 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride
PubChem CID131875195
Molecular FormulaC11H18Cl4N4O4
Molecular Weight412.10 g/mol
Exact Mass410.01
IUPAC Name2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride
SMILESCl.Cl.NC(Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H16Cl2N4O4.2ClH/c12-1-3-16(4-2-13)8-6-17(5-7(14)10(19)20)11(21)15-9(8)18;;/h6-7H,1-5,14H2,(H,19,20)(H,15,18,21);2*1H
InChIKeyAQGGYDNPDVTYOT-UHFFFAOYSA-N
XLogP0.08
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.10
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride (CID 131875195) is 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride is Cl.Cl.NC(Cn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride?
The InChIKey is AQGGYDNPDVTYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N4O4.2ClH/c12-1-3-16(4-2-13)8-6-17(5-7(14)10(19)20)11(21)15-9(8)18;;/h6-7H,1-5,14H2,(H,19,20)(H,15,18,21);2*1H.
What are the key properties of 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride?
2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride has a molecular weight of 412.10 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 131875195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).