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

C15H26N6O2 — CID 91911076

IUPAC1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C15H26N6O2/c1-20(2)9-12-10-21(14-16-5-4-6-17-14)11-13(12)19-15(22)18-7-8-23-3/h4-6,12-13H,7-11H2,1-3H3,(H2,18,19,22)/t12-,13-/m1/s1
InChIKeyJCPAOWKZVITPKK-CHWSQXEVSA-N
MW322.41 g/mol
LogP-0.21
Rot. Bonds7

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

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea (PubChem CID 91911076) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea
PubChem CID91911076
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C15H26N6O2/c1-20(2)9-12-10-21(14-16-5-4-6-17-14)11-13(12)19-15(22)18-7-8-23-3/h4-6,12-13H,7-11H2,1-3H3,(H2,18,19,22)/t12-,13-/m1/s1
InChIKeyJCPAOWKZVITPKK-CHWSQXEVSA-N
XLogP-0.21
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.21
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-(2-methoxyethyl)urea?
The IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea (CID 91911076) is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea is COCCNC(=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-(2-methoxyethyl)urea?
The InChIKey is JCPAOWKZVITPKK-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-20(2)9-12-10-21(14-16-5-4-6-17-14)11-13(12)19-15(22)18-7-8-23-3/h4-6,12-13H,7-11H2,1-3H3,(H2,18,19,22)/t12-,13-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyethyl)urea has a molecular weight of 322.41 g/mol, XLogP of -0.21, 7 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-(2-methoxyethyl)urea is sourced from PubChem (CID 91911076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).