6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid

C13H21N3O4 — CID 136959110

IUPAC6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid
SMILESCOc1c(NC(C)CCCC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-8(13(18)19)5-4-6-9(2)16-11-10(20-3)12(17)15-7-14-11/h7-9H,4-6H2,1-3H3,(H,18,19)(H2,14,15,16,17)
InChIKeyXBRLKYZNWIAXOK-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.47
Rot. Bonds8

About 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid

6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid (PubChem CID 136959110) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid
PubChem CID136959110
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid
SMILESCOc1c(NC(C)CCCC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-8(13(18)19)5-4-6-9(2)16-11-10(20-3)12(17)15-7-14-11/h7-9H,4-6H2,1-3H3,(H,18,19)(H2,14,15,16,17)
InChIKeyXBRLKYZNWIAXOK-UHFFFAOYSA-N
XLogP1.47
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid?
The IUPAC name of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid (CID 136959110) is 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid is COc1c(NC(C)CCCC(C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid?
The InChIKey is XBRLKYZNWIAXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8(13(18)19)5-4-6-9(2)16-11-10(20-3)12(17)15-7-14-11/h7-9H,4-6H2,1-3H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid?
6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 136959110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).