1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione

C16H25N3O3 — CID 10380505

IUPAC1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione
SMILESC=CCN(CC=C)[C@H](Cn1ccc(=O)[nH]c1=O)[C@@H](O)CCC
InChIInChI=1S/C16H25N3O3/c1-4-7-14(20)13(18(9-5-2)10-6-3)12-19-11-8-15(21)17-16(19)22/h5-6,8,11,13-14,20H,2-4,7,9-10,12H2,1H3,(H,17,21,22)/t13-,14+/m1/s1
InChIKeyLAEZIGMWVCDIHI-KGLIPLIRSA-N
MW307.39 g/mol
LogP0.74
Rot. Bonds10

About 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione

1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione (PubChem CID 10380505) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione
PubChem CID10380505
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione
SMILESC=CCN(CC=C)[C@H](Cn1ccc(=O)[nH]c1=O)[C@@H](O)CCC
InChIInChI=1S/C16H25N3O3/c1-4-7-14(20)13(18(9-5-2)10-6-3)12-19-11-8-15(21)17-16(19)22/h5-6,8,11,13-14,20H,2-4,7,9-10,12H2,1H3,(H,17,21,22)/t13-,14+/m1/s1
InChIKeyLAEZIGMWVCDIHI-KGLIPLIRSA-N
XLogP0.74
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione 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 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione (CID 10380505) is 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione is C=CCN(CC=C)[C@H](Cn1ccc(=O)[nH]c1=O)[C@@H](O)CCC.
What is the InChIKey of 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione?
The InChIKey is LAEZIGMWVCDIHI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-7-14(20)13(18(9-5-2)10-6-3)12-19-11-8-15(21)17-16(19)22/h5-6,8,11,13-14,20H,2-4,7,9-10,12H2,1H3,(H,17,21,22)/t13-,14+/m1/s1.
What are the key properties of 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione?
1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione has a molecular weight of 307.39 g/mol, XLogP of 0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-[bis(prop-2-enyl)amino]-3-hydroxyhexyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10380505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).