1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

C22H32N6O — CID 97143924

IUPAC1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCCc1cc(N[C@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)nc(C)n1
InChIInChI=1S/C22H32N6O/c1-5-15-10-20(25-14(2)24-15)26-18-11-22(3,4)12-19-17(18)13-23-21(27-19)28-8-6-16(29)7-9-28/h10,13,16,18,29H,5-9,11-12H2,1-4H3,(H,24,25,26)/t18-/m0/s1
InChIKeyFOQZCWXQKWZBCM-SFHVURJKSA-N
MW396.54 g/mol
LogP3.22
Rot. Bonds4

About 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (PubChem CID 97143924) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
PubChem CID97143924
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCCc1cc(N[C@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)nc(C)n1
InChIInChI=1S/C22H32N6O/c1-5-15-10-20(25-14(2)24-15)26-18-11-22(3,4)12-19-17(18)13-23-21(27-19)28-8-6-16(29)7-9-28/h10,13,16,18,29H,5-9,11-12H2,1-4H3,(H,24,25,26)/t18-/m0/s1
InChIKeyFOQZCWXQKWZBCM-SFHVURJKSA-N
XLogP3.22
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (CID 97143924) is 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is CCc1cc(N[C@H]2CC(C)(C)Cc3nc(N4CCC(O)CC4)ncc32)nc(C)n1.
What is the InChIKey of 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The InChIKey is FOQZCWXQKWZBCM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N6O/c1-5-15-10-20(25-14(2)24-15)26-18-11-22(3,4)12-19-17(18)13-23-21(27-19)28-8-6-16(29)7-9-28/h10,13,16,18,29H,5-9,11-12H2,1-4H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol has a molecular weight of 396.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is sourced from PubChem (CID 97143924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).