(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

C13H18N6O — CID 154810500

IUPAC(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCOc1ccnc(N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)n1
InChIInChI=1S/C13H18N6O/c1-18-7-11(16-8-18)9-5-19(6-10(9)14)13-15-4-3-12(17-13)20-2/h3-4,7-10H,5-6,14H2,1-2H3/t9-,10-/m1/s1
InChIKeyVVPSIMQTTPXNPG-NXEZZACHSA-N
MW274.33 g/mol
LogP0.15
Rot. Bonds3

About (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (PubChem CID 154810500) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
PubChem CID154810500
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCOc1ccnc(N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)n1
InChIInChI=1S/C13H18N6O/c1-18-7-11(16-8-18)9-5-19(6-10(9)14)13-15-4-3-12(17-13)20-2/h3-4,7-10H,5-6,14H2,1-2H3/t9-,10-/m1/s1
InChIKeyVVPSIMQTTPXNPG-NXEZZACHSA-N
XLogP0.15
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (CID 154810500) is (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is COc1ccnc(N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)n1.
What is the InChIKey of (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The InChIKey is VVPSIMQTTPXNPG-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N6O/c1-18-7-11(16-8-18)9-5-19(6-10(9)14)13-15-4-3-12(17-13)20-2/h3-4,7-10H,5-6,14H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
(3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine has a molecular weight of 274.33 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-methoxypyrimidin-2-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 154810500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).