(4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C25H34N4O2 — CID 7237350

IUPAC(4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCc1nc2c(c(N3C[C@H](C)O[C@@H](C)C3)n1)CN(C(=O)c1ccc(C(C)(C)C)cc1)CC2
InChIInChI=1S/C25H34N4O2/c1-16-13-29(14-17(2)31-16)23-21-15-28(12-11-22(21)26-18(3)27-23)24(30)19-7-9-20(10-8-19)25(4,5)6/h7-10,16-17H,11-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyJKDKGNOKRDMUEP-IRXDYDNUSA-N
MW422.57 g/mol
LogP3.89
Rot. Bonds2

About (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 7237350) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID7237350
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCc1nc2c(c(N3C[C@H](C)O[C@@H](C)C3)n1)CN(C(=O)c1ccc(C(C)(C)C)cc1)CC2
InChIInChI=1S/C25H34N4O2/c1-16-13-29(14-17(2)31-16)23-21-15-28(12-11-22(21)26-18(3)27-23)24(30)19-7-9-20(10-8-19)25(4,5)6/h7-10,16-17H,11-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyJKDKGNOKRDMUEP-IRXDYDNUSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 7237350) is (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is Cc1nc2c(c(N3C[C@H](C)O[C@@H](C)C3)n1)CN(C(=O)c1ccc(C(C)(C)C)cc1)CC2.
What is the InChIKey of (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is JKDKGNOKRDMUEP-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-16-13-29(14-17(2)31-16)23-21-15-28(12-11-22(21)26-18(3)27-23)24(30)19-7-9-20(10-8-19)25(4,5)6/h7-10,16-17H,11-15H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 422.57 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 7237350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).