(2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

C21H28N4O — CID 7413029

IUPAC(2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2nc(C)nc(N(C)CC)c2C1)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-5-17(16-10-8-7-9-11-16)21(26)25-13-12-19-18(14-25)20(24(4)6-2)23-15(3)22-19/h7-11,17H,5-6,12-14H2,1-4H3/t17-/m0/s1
InChIKeyXDKFGMTXAVSLCM-KRWDZBQOSA-N
MW352.48 g/mol
LogP3.32
Rot. Bonds5

About (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

(2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 7413029) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
PubChem CID7413029
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2nc(C)nc(N(C)CC)c2C1)c1ccccc1
InChIInChI=1S/C21H28N4O/c1-5-17(16-10-8-7-9-11-16)21(26)25-13-12-19-18(14-25)20(24(4)6-2)23-15(3)22-19/h7-11,17H,5-6,12-14H2,1-4H3/t17-/m0/s1
InChIKeyXDKFGMTXAVSLCM-KRWDZBQOSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-diphenylethanone
CID 7271303
(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001972
N-[2,6-di(propan-2-yl)phenyl]-4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7373755
(3,4-dichlorophenyl)-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7412301
4-[ethyl(methyl)amino]-N-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7415075
4-[ethyl(methyl)amino]-N-(4-ethylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7328435
N-(2,4-dimethylphenyl)-4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7301452
4-[ethyl(methyl)amino]-2-methyl-N-[3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7288527
(2R)-1-[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-ethylhexan-1-one
CID 7256747
1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 46072617
[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-phenylphenyl)methanone
CID 7271526
N-benzyl-4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7288433

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 7413029) is (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCc2nc(C)nc(N(C)CC)c2C1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The InChIKey is XDKFGMTXAVSLCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O/c1-5-17(16-10-8-7-9-11-16)21(26)25-13-12-19-18(14-25)20(24(4)6-2)23-15(3)22-19/h7-11,17H,5-6,12-14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
(2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 7413029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).