(2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one

C18H20ClN3O2 — CID 97243908

IUPAC(2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one
SMILESCOc1ncnc2c1CN(C(=O)[C@@H](C)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C18H20ClN3O2/c1-12(8-13-4-3-5-14(19)9-13)18(23)22-7-6-16-15(10-22)17(24-2)21-11-20-16/h3-5,9,11-12H,6-8,10H2,1-2H3/t12-/m0/s1
InChIKeyRIFVJQUTCDUURW-LBPRGKRZSA-N
MW345.83 g/mol
LogP2.90
Rot. Bonds4

About (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one

(2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one (PubChem CID 97243908) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one
PubChem CID97243908
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name(2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one
SMILESCOc1ncnc2c1CN(C(=O)[C@@H](C)Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C18H20ClN3O2/c1-12(8-13-4-3-5-14(19)9-13)18(23)22-7-6-16-15(10-22)17(24-2)21-11-20-16/h3-5,9,11-12H,6-8,10H2,1-2H3/t12-/m0/s1
InChIKeyRIFVJQUTCDUURW-LBPRGKRZSA-N
XLogP2.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one?
The IUPAC name of (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one (CID 97243908) is (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one is COc1ncnc2c1CN(C(=O)[C@@H](C)Cc1cccc(Cl)c1)CC2.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one?
The InChIKey is RIFVJQUTCDUURW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12(8-13-4-3-5-14(19)9-13)18(23)22-7-6-16-15(10-22)17(24-2)21-11-20-16/h3-5,9,11-12H,6-8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one?
(2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one has a molecular weight of 345.83 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one is sourced from PubChem (CID 97243908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).