1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea

C16H28N6O2 — CID 91911071

IUPAC1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C16H28N6O2/c1-21(2)10-13-11-22(15-17-6-4-7-18-15)12-14(13)20-16(23)19-8-5-9-24-3/h4,6-7,13-14H,5,8-12H2,1-3H3,(H2,19,20,23)/t13-,14-/m1/s1
InChIKeyBMCROXVCGVNUKC-ZIAGYGMSSA-N
MW336.44 g/mol
LogP0.18
Rot. Bonds8

About 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea (PubChem CID 91911071) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea
PubChem CID91911071
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C16H28N6O2/c1-21(2)10-13-11-22(15-17-6-4-7-18-15)12-14(13)20-16(23)19-8-5-9-24-3/h4,6-7,13-14H,5,8-12H2,1-3H3,(H2,19,20,23)/t13-,14-/m1/s1
InChIKeyBMCROXVCGVNUKC-ZIAGYGMSSA-N
XLogP0.18
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea (CID 91911071) is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea is COCCCNC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C.
What is the InChIKey of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea?
The InChIKey is BMCROXVCGVNUKC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-21(2)10-13-11-22(15-17-6-4-7-18-15)12-14(13)20-16(23)19-8-5-9-24-3/h4,6-7,13-14H,5,8-12H2,1-3H3,(H2,19,20,23)/t13-,14-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea?
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea has a molecular weight of 336.44 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 91911071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).