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

C12H19N3O4 — CID 136958984

IUPAC6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid
SMILESCOc1c(NCCC(C)CCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-8(3-4-9(16)17)5-6-13-11-10(19-2)12(18)15-7-14-11/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyYHANYBDNPQCPAO-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.08
Rot. Bonds8

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

6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid (PubChem CID 136958984) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid
PubChem CID136958984
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid
SMILESCOc1c(NCCC(C)CCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-8(3-4-9(16)17)5-6-13-11-10(19-2)12(18)15-7-14-11/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyYHANYBDNPQCPAO-UHFFFAOYSA-N
XLogP1.08
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.08
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]-4-methylhexanoic acid?
The IUPAC name of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid (CID 136958984) is 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid is COc1c(NCCC(C)CCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid?
The InChIKey is YHANYBDNPQCPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8(3-4-9(16)17)5-6-13-11-10(19-2)12(18)15-7-14-11/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid?
6-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylhexanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.08, 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]-4-methylhexanoic acid is sourced from PubChem (CID 136958984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).