(3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

C15H22N6O — CID 166433304

IUPAC(3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCCOc1cc(N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)nc(C)n1
InChIInChI=1S/C15H22N6O/c1-4-22-15-5-14(18-10(2)19-15)21-6-11(12(16)7-21)13-8-20(3)9-17-13/h5,8-9,11-12H,4,6-7,16H2,1-3H3/t11-,12-/m1/s1
InChIKeyVSSLCSRCMUKVBT-VXGBXAGGSA-N
MW302.38 g/mol
LogP0.85
Rot. Bonds4

About (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

(3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (PubChem CID 166433304) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
PubChem CID166433304
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCCOc1cc(N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)nc(C)n1
InChIInChI=1S/C15H22N6O/c1-4-22-15-5-14(18-10(2)19-15)21-6-11(12(16)7-21)13-8-20(3)9-17-13/h5,8-9,11-12H,4,6-7,16H2,1-3H3/t11-,12-/m1/s1
InChIKeyVSSLCSRCMUKVBT-VXGBXAGGSA-N
XLogP0.85
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (CID 166433304) is (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is CCOc1cc(N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)nc(C)n1.
What is the InChIKey of (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The InChIKey is VSSLCSRCMUKVBT-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N6O/c1-4-22-15-5-14(18-10(2)19-15)21-6-11(12(16)7-21)13-8-20(3)9-17-13/h5,8-9,11-12H,4,6-7,16H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
(3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine has a molecular weight of 302.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(6-ethoxy-2-methylpyrimidin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 166433304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).