4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid

C12H19N5O4 — CID 122087086

IUPAC4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid
SMILESCOc1ncnc(N(C)C)c1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H19N5O4/c1-17(2)10-9(11(21-3)15-7-14-10)16-12(20)13-6-4-5-8(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,13,16,20)
InChIKeyXVVRSYAAVUTGRN-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.54
Rot. Bonds7

About 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid

4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid (PubChem CID 122087086) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid
PubChem CID122087086
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid
SMILESCOc1ncnc(N(C)C)c1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H19N5O4/c1-17(2)10-9(11(21-3)15-7-14-10)16-12(20)13-6-4-5-8(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,13,16,20)
InChIKeyXVVRSYAAVUTGRN-UHFFFAOYSA-N
XLogP0.54
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122087096
4-[[6-(dimethylamino)pyrimidin-4-yl]carbamoylamino]butanoic acid
CID 122091891
1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-[(2S)-4-methoxybutan-2-yl]urea
CID 97019682
4-[(5-methoxypyrimidin-2-yl)carbamoylamino]butanoic acid
CID 122092499
4-[2-(2-methoxy-3-pyridinyl)ethylcarbamoylamino]butanoic acid
CID 122014854
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoylamino]butanoic acid
CID 122076970
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid (CID 122087086) is 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid is COc1ncnc(N(C)C)c1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid?
The InChIKey is XVVRSYAAVUTGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-17(2)10-9(11(21-3)15-7-14-10)16-12(20)13-6-4-5-8(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,13,16,20).
What are the key properties of 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid?
4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-6-methoxypyrimidin-5-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122087086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).