2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid

C12H19N5O4 — CID 137159550

IUPAC2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCC(N)C(=O)O)n1
InChIInChI=1S/C12H19N5O4/c1-7-6-9(18)16-11(15-7)17-12(21)14-5-3-2-4-8(13)10(19)20/h6,8H,2-5,13H2,1H3,(H,19,20)(H3,14,15,16,17,18,21)
InChIKeyMCDXPMDXEPTRDO-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.22
Rot. Bonds7

About 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid

2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (PubChem CID 137159550) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
PubChem CID137159550
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCC(N)C(=O)O)n1
InChIInChI=1S/C12H19N5O4/c1-7-6-9(18)16-11(15-7)17-12(21)14-5-3-2-4-8(13)10(19)20/h6,8H,2-5,13H2,1H3,(H,19,20)(H3,14,15,16,17,18,21)
InChIKeyMCDXPMDXEPTRDO-UHFFFAOYSA-N
XLogP-0.22
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (CID 137159550) is 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is Cc1cc(=O)[nH]c(NC(=O)NCCCCC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The InChIKey is MCDXPMDXEPTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-7-6-9(18)16-11(15-7)17-12(21)14-5-3-2-4-8(13)10(19)20/h6,8H,2-5,13H2,1H3,(H,19,20)(H3,14,15,16,17,18,21).
What are the key properties of 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.22, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 137159550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).