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

C13H21N5O4 — CID 137147047

IUPAC6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCNCCCCC(NC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O4/c1-8-7-10(19)17-12(15-8)18-13(22)16-9(11(20)21)5-3-4-6-14-2/h7,9,14H,3-6H2,1-2H3,(H,20,21)(H3,15,16,17,18,19,22)
InChIKeyRIDXNGDQTHLYSM-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.04
Rot. Bonds8

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

6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (PubChem CID 137147047) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
PubChem CID137147047
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCNCCCCC(NC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O4/c1-8-7-10(19)17-12(15-8)18-13(22)16-9(11(20)21)5-3-4-6-14-2/h7,9,14H,3-6H2,1-2H3,(H,20,21)(H3,15,16,17,18,19,22)
InChIKeyRIDXNGDQTHLYSM-UHFFFAOYSA-N
XLogP0.04
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.04
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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Related Compounds

2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]pentanoic acid
CID 135427843
6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]hexanoic acid
CID 135468166
2-Amino-6-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-ylamino)hexanoic acid
CID 135468167
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]hexanoic acid
CID 136388271
dimethyl 2,6-bis[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]heptanedioate
CID 136135353
2,6-bis[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]heptanedioic acid
CID 136135366
2,6-bis[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
CID 136135398
(2S)-2-amino-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
CID 136443905
(2R)-5-amino-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-5-oxopentanoic acid
CID 136443942
(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioic acid
CID 136443946
(2S)-6-amino-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
CID 136443947
tert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 136443968

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (CID 137147047) is 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is CNCCCCC(NC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)O.
What is the InChIKey of 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The InChIKey is RIDXNGDQTHLYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-8-7-10(19)17-12(15-8)18-13(22)16-9(11(20)21)5-3-4-6-14-2/h7,9,14H,3-6H2,1-2H3,(H,20,21)(H3,15,16,17,18,19,22).
What are the key properties of 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid has a molecular weight of 311.34 g/mol, XLogP of 0.04, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 137147047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).