4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine

C18H25N5O2 — CID 72839182

IUPAC4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
SMILESCOc1ccc([C@@H]2CN(c3cc(OC)nc(N)n3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C18H25N5O2/c1-22(2)15-11-23(16-9-17(25-4)21-18(19)20-16)10-14(15)12-5-7-13(24-3)8-6-12/h5-9,14-15H,10-11H2,1-4H3,(H2,19,20,21)/t14-,15+/m0/s1
InChIKeyNGSAOUSMUKMUKM-LSDHHAIUSA-N
MW343.43 g/mol
LogP1.61
Rot. Bonds5

About 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine

4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine (PubChem CID 72839182) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
PubChem CID72839182
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine
SMILESCOc1ccc([C@@H]2CN(c3cc(OC)nc(N)n3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C18H25N5O2/c1-22(2)15-11-23(16-9-17(25-4)21-18(19)20-16)10-14(15)12-5-7-13(24-3)8-6-12/h5-9,14-15H,10-11H2,1-4H3,(H2,19,20,21)/t14-,15+/m0/s1
InChIKeyNGSAOUSMUKMUKM-LSDHHAIUSA-N
XLogP1.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine (CID 72839182) is 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine is COc1ccc([C@@H]2CN(c3cc(OC)nc(N)n3)C[C@H]2N(C)C)cc1.
What is the InChIKey of 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine?
The InChIKey is NGSAOUSMUKMUKM-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-22(2)15-11-23(16-9-17(25-4)21-18(19)20-16)10-14(15)12-5-7-13(24-3)8-6-12/h5-9,14-15H,10-11H2,1-4H3,(H2,19,20,21)/t14-,15+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine?
4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine has a molecular weight of 343.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidin-2-amine is sourced from PubChem (CID 72839182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).