[1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol

C21H30N6O — CID 25479898

IUPAC[1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
SMILESCCc1ncc(CN[C@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cn1
InChIInChI=1S/C21H30N6O/c1-2-20-23-11-16(12-24-20)10-22-18-4-3-5-19-17(18)13-25-21(26-19)27-8-6-15(14-28)7-9-27/h11-13,15,18,22,28H,2-10,14H2,1H3/t18-/m0/s1
InChIKeyVULUDFRUWUOLOI-SFHVURJKSA-N
MW382.51 g/mol
LogP2.20
Rot. Bonds6

About [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol

[1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol (PubChem CID 25479898) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
PubChem CID25479898
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name[1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol
SMILESCCc1ncc(CN[C@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cn1
InChIInChI=1S/C21H30N6O/c1-2-20-23-11-16(12-24-20)10-22-18-4-3-5-19-17(18)13-25-21(26-19)27-8-6-15(14-28)7-9-27/h11-13,15,18,22,28H,2-10,14H2,1H3/t18-/m0/s1
InChIKeyVULUDFRUWUOLOI-SFHVURJKSA-N
XLogP2.20
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol (CID 25479898) is [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol is CCc1ncc(CN[C@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cn1.
What is the InChIKey of [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
The InChIKey is VULUDFRUWUOLOI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N6O/c1-2-20-23-11-16(12-24-20)10-22-18-4-3-5-19-17(18)13-25-21(26-19)27-8-6-15(14-28)7-9-27/h11-13,15,18,22,28H,2-10,14H2,1H3/t18-/m0/s1.
What are the key properties of [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol?
[1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol has a molecular weight of 382.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5S)-5-[(2-ethylpyrimidin-5-yl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 25479898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).