(2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

C21H26N4O2 — CID 92557935

IUPAC(2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCc3nc([C@H]4CCCN4)ncc3C2)cc1
InChIInChI=1S/C21H26N4O2/c1-14-5-7-17(8-6-14)27-15(2)21(26)25-11-9-18-16(13-25)12-23-20(24-18)19-4-3-10-22-19/h5-8,12,15,19,22H,3-4,9-11,13H2,1-2H3/t15-,19+/m0/s1
InChIKeyHNNAMJUCCOJBED-HNAYVOBHSA-N
MW366.47 g/mol
LogP2.56
Rot. Bonds4

About (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

(2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 92557935) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
PubChem CID92557935
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCc3nc([C@H]4CCCN4)ncc3C2)cc1
InChIInChI=1S/C21H26N4O2/c1-14-5-7-17(8-6-14)27-15(2)21(26)25-11-9-18-16(13-25)12-23-20(24-18)19-4-3-10-22-19/h5-8,12,15,19,22H,3-4,9-11,13H2,1-2H3/t15-,19+/m0/s1
InChIKeyHNNAMJUCCOJBED-HNAYVOBHSA-N
XLogP2.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-(4-methylphenoxy)-1-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92557932
(2R)-2-(4-methylphenoxy)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 95850712
2-(5-methylpyrazol-1-yl)-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 110241032
3-methyl-1-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butan-1-one
CID 110240958
3-methyl-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 92578997
(2R)-2-(3,5-dimethylphenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 95850692
(2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92551346
(5-propan-2-ylthiophen-3-yl)-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110241046
3-(4-methoxyphenyl)-1-[2-[(2R)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595626
[4-(ethoxymethyl)phenyl]-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 92593180
3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595625
[4-(2-methoxyethoxy)phenyl]-(2-piperidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110243530

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 92557935) is (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is Cc1ccc(O[C@@H](C)C(=O)N2CCc3nc([C@H]4CCCN4)ncc3C2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The InChIKey is HNNAMJUCCOJBED-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-5-7-17(8-6-14)27-15(2)21(26)25-11-9-18-16(13-25)12-23-20(24-18)19-4-3-10-22-19/h5-8,12,15,19,22H,3-4,9-11,13H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
(2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 366.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenoxy)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 92557935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).