(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C20H34N4 — CID 72898877

IUPAC(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1N(C)C
InChIInChI=1S/C20H34N4/c1-15(2)18-13-24(14-19(18)23(3)4)12-16-10-21-20(22-11-16)17-8-6-5-7-9-17/h10-11,15,17-19H,5-9,12-14H2,1-4H3/t18-,19+/m0/s1
InChIKeyYRSYUGOIUXDGBQ-RBUKOAKNSA-N
MW330.52 g/mol
LogP3.54
Rot. Bonds5

About (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72898877) has the molecular formula C20H34N4 and a molecular weight of 330.52 g/mol. Its IUPAC name is (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72898877
Molecular FormulaC20H34N4
Molecular Weight330.52 g/mol
Exact Mass330.28
IUPAC Name(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1N(C)C
InChIInChI=1S/C20H34N4/c1-15(2)18-13-24(14-19(18)23(3)4)12-16-10-21-20(22-11-16)17-8-6-5-7-9-17/h10-11,15,17-19H,5-9,12-14H2,1-4H3/t18-,19+/m0/s1
InChIKeyYRSYUGOIUXDGBQ-RBUKOAKNSA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72898877) is (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is CC(C)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1N(C)C.
What is the InChIKey of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is YRSYUGOIUXDGBQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H34N4/c1-15(2)18-13-24(14-19(18)23(3)4)12-16-10-21-20(22-11-16)17-8-6-5-7-9-17/h10-11,15,17-19H,5-9,12-14H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 330.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72898877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).