2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid

C15H24N6O4 — CID 11508606

IUPAC2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid
SMILES[H]/N=c1\ccn(CC(=O)O)c(=O)n1CCNC(=O)CN1CCN(C)CC1
InChIInChI=1S/C15H24N6O4/c1-18-6-8-19(9-7-18)10-13(22)17-3-5-21-12(16)2-4-20(15(21)25)11-14(23)24/h2,4,16H,3,5-11H2,1H3,(H,17,22)(H,23,24)/b16-12+
InChIKeyHDSMZIVKSLXSAP-FOWTUZBSSA-N
MW352.40 g/mol
LogP-2.42
Rot. Bonds7

About 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid

2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid (PubChem CID 11508606) has the molecular formula C15H24N6O4 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid
PubChem CID11508606
Molecular FormulaC15H24N6O4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Name2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid
SMILES[H]/N=c1\ccn(CC(=O)O)c(=O)n1CCNC(=O)CN1CCN(C)CC1
InChIInChI=1S/C15H24N6O4/c1-18-6-8-19(9-7-18)10-13(22)17-3-5-21-12(16)2-4-20(15(21)25)11-14(23)24/h2,4,16H,3,5-11H2,1H3,(H,17,22)(H,23,24)/b16-12+
InChIKeyHDSMZIVKSLXSAP-FOWTUZBSSA-N
XLogP-2.42
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 5-2.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid (CID 11508606) is 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid is [H]/N=c1\ccn(CC(=O)O)c(=O)n1CCNC(=O)CN1CCN(C)CC1.
What is the InChIKey of 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid?
The InChIKey is HDSMZIVKSLXSAP-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H24N6O4/c1-18-6-8-19(9-7-18)10-13(22)17-3-5-21-12(16)2-4-20(15(21)25)11-14(23)24/h2,4,16H,3,5-11H2,1H3,(H,17,22)(H,23,24)/b16-12+.
What are the key properties of 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid?
2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid has a molecular weight of 352.40 g/mol, XLogP of -2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-imino-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 11508606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).