[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C21H26N4O2 — CID 95850714

IUPAC[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCOCc1ccc(C(=O)N2CCc3nc([C@H]4CCNC4)ncc3C2)cc1
InChIInChI=1S/C21H26N4O2/c1-2-27-14-15-3-5-16(6-4-15)21(26)25-10-8-19-18(13-25)12-23-20(24-19)17-7-9-22-11-17/h3-6,12,17,22H,2,7-11,13-14H2,1H3/t17-/m0/s1
InChIKeyCCCYDPWXCDEMCQ-KRWDZBQOSA-N
MW366.47 g/mol
LogP2.29
Rot. Bonds5

About [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 95850714) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID95850714
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCOCc1ccc(C(=O)N2CCc3nc([C@H]4CCNC4)ncc3C2)cc1
InChIInChI=1S/C21H26N4O2/c1-2-27-14-15-3-5-16(6-4-15)21(26)25-10-8-19-18(13-25)12-23-20(24-19)17-7-9-22-11-17/h3-6,12,17,22H,2,7-11,13-14H2,1H3/t17-/m0/s1
InChIKeyCCCYDPWXCDEMCQ-KRWDZBQOSA-N
XLogP2.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(ethoxymethyl)phenyl]-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 92593180
phenyl-(2-piperidin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 92574070
2-(4-fluorophenyl)-1-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 110241630
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110243600
(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 136555351
2-phenoxy-1-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 110243598
(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
(3-methoxyphenyl)-(2-piperidin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 92599596
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92571842
(2R)-2-(4-methylphenyl)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92556633
3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92601648
2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92597870

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 95850714) is [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CCOCc1ccc(C(=O)N2CCc3nc([C@H]4CCNC4)ncc3C2)cc1.
What is the InChIKey of [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is CCCYDPWXCDEMCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-27-14-15-3-5-16(6-4-15)21(26)25-10-8-19-18(13-25)12-23-20(24-19)17-7-9-22-11-17/h3-6,12,17,22H,2,7-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 95850714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).