3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid

C16H29N5O3 — CID 68954127

IUPAC3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid
SMILESCCCCC(CCO)Nc1nc(N)nc(C)c1CCCNC(=O)O
InChIInChI=1S/C16H29N5O3/c1-3-4-6-12(8-10-22)20-14-13(7-5-9-18-16(23)24)11(2)19-15(17)21-14/h12,18,22H,3-10H2,1-2H3,(H,23,24)(H3,17,19,20,21)
InChIKeyWGFGSNDJFNCWEY-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.92
Rot. Bonds11

About 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid

3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid (PubChem CID 68954127) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid
PubChem CID68954127
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Name3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid
SMILESCCCCC(CCO)Nc1nc(N)nc(C)c1CCCNC(=O)O
InChIInChI=1S/C16H29N5O3/c1-3-4-6-12(8-10-22)20-14-13(7-5-9-18-16(23)24)11(2)19-15(17)21-14/h12,18,22H,3-10H2,1-2H3,(H,23,24)(H3,17,19,20,21)
InChIKeyWGFGSNDJFNCWEY-UHFFFAOYSA-N
XLogP1.92
TPSA133.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid?
The IUPAC name of 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid (CID 68954127) is 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid.
What is the SMILES notation for 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid?
The canonical SMILES for 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid is CCCCC(CCO)Nc1nc(N)nc(C)c1CCCNC(=O)O.
What is the InChIKey of 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid?
The InChIKey is WGFGSNDJFNCWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3/c1-3-4-6-12(8-10-22)20-14-13(7-5-9-18-16(23)24)11(2)19-15(17)21-14/h12,18,22H,3-10H2,1-2H3,(H,23,24)(H3,17,19,20,21).
What are the key properties of 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid?
3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid has a molecular weight of 339.44 g/mol, XLogP of 1.92, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propylcarbamic acid is sourced from PubChem (CID 68954127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).