4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C20H23ClN4O3 — CID 171387267

IUPAC4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCc1c(Cl)cccc1OC[C@H](O)CNc1nc(C2CC2)nc2c1CCNC2=O
InChIInChI=1S/C20H23ClN4O3/c1-11-15(21)3-2-4-16(11)28-10-13(26)9-23-19-14-7-8-22-20(27)17(14)24-18(25-19)12-5-6-12/h2-4,12-13,26H,5-10H2,1H3,(H,22,27)(H,23,24,25)/t13-/m1/s1
InChIKeyGXGYBWDCUXEVNW-CYBMUJFWSA-N
MW402.88 g/mol
LogP2.45
Rot. Bonds7

About 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171387267) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171387267
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCc1c(Cl)cccc1OC[C@H](O)CNc1nc(C2CC2)nc2c1CCNC2=O
InChIInChI=1S/C20H23ClN4O3/c1-11-15(21)3-2-4-16(11)28-10-13(26)9-23-19-14-7-8-22-20(27)17(14)24-18(25-19)12-5-6-12/h2-4,12-13,26H,5-10H2,1H3,(H,22,27)(H,23,24,25)/t13-/m1/s1
InChIKeyGXGYBWDCUXEVNW-CYBMUJFWSA-N
XLogP2.45
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171387267) is 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is Cc1c(Cl)cccc1OC[C@H](O)CNc1nc(C2CC2)nc2c1CCNC2=O.
What is the InChIKey of 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is GXGYBWDCUXEVNW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-11-15(21)3-2-4-16(11)28-10-13(26)9-23-19-14-7-8-22-20(27)17(14)24-18(25-19)12-5-6-12/h2-4,12-13,26H,5-10H2,1H3,(H,22,27)(H,23,24,25)/t13-/m1/s1.
What are the key properties of 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 402.88 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-2-cyclopropyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171387267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).