[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C21H27N5O — CID 167888827

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cccc2c1CCCN2C(=O)c1nc(C)c(C)c(N2CC[C@@H](N)C2)n1
InChIInChI=1S/C21H27N5O/c1-13-6-4-8-18-17(13)7-5-10-26(18)21(27)19-23-15(3)14(2)20(24-19)25-11-9-16(22)12-25/h4,6,8,16H,5,7,9-12,22H2,1-3H3/t16-/m1/s1
InChIKeyZNUYIKOZLBKEBT-MRXNPFEDSA-N
MW365.48 g/mol
LogP2.53
Rot. Bonds2

About [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 167888827) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID167888827
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cccc2c1CCCN2C(=O)c1nc(C)c(C)c(N2CC[C@@H](N)C2)n1
InChIInChI=1S/C21H27N5O/c1-13-6-4-8-18-17(13)7-5-10-26(18)21(27)19-23-15(3)14(2)20(24-19)25-11-9-16(22)12-25/h4,6,8,16H,5,7,9-12,22H2,1-3H3/t16-/m1/s1
InChIKeyZNUYIKOZLBKEBT-MRXNPFEDSA-N
XLogP2.53
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 167888827) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1cccc2c1CCCN2C(=O)c1nc(C)c(C)c(N2CC[C@@H](N)C2)n1.
What is the InChIKey of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is ZNUYIKOZLBKEBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13-6-4-8-18-17(13)7-5-10-26(18)21(27)19-23-15(3)14(2)20(24-19)25-11-9-16(22)12-25/h4,6,8,16H,5,7,9-12,22H2,1-3H3/t16-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 365.48 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 167888827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).