4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one

C9H13N5O2 — CID 168661167

IUPAC4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNCC1CC(=O)N(c2nc(N)cc(=O)[nH]2)C1
InChIInChI=1S/C9H13N5O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4,10H2,(H3,11,12,13,15)
InChIKeyXEHLFDDRVBRRLS-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.34
Rot. Bonds2

About 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one

4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 168661167) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID168661167
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESNCC1CC(=O)N(c2nc(N)cc(=O)[nH]2)C1
InChIInChI=1S/C9H13N5O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4,10H2,(H3,11,12,13,15)
InChIKeyXEHLFDDRVBRRLS-UHFFFAOYSA-N
XLogP-1.34
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-Aminoisocytosine-N-methylpyrrolidin-2-one (1/1)
CID 139062115
2-amino-4-hydroxy-1H-pyrimidin-6-one;1-(3-aminopropyl)pyrrolidin-2-one
CID 161852731
3-[(5-Oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 130927734
6-Chloro-3-[(5-oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 131172147
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794229
1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794233
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794234
3-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794238
1-[3-(dimethylamino)propyl]-N-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 136834803
N,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136876815
N,3-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136876817
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136954395

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 168661167) is 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is NCC1CC(=O)N(c2nc(N)cc(=O)[nH]2)C1.
What is the InChIKey of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is XEHLFDDRVBRRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c10-3-5-1-8(16)14(4-5)9-12-6(11)2-7(15)13-9/h2,5H,1,3-4,10H2,(H3,11,12,13,15).
What are the key properties of 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 223.24 g/mol, XLogP of -1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 168661167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).