(4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone

C18H20N4O — CID 97397746

IUPAC(4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@@]3(CCN3c3ncccn3)C2)cc1
InChIInChI=1S/C18H20N4O/c1-14-3-5-15(6-4-14)16(23)21-11-7-18(13-21)8-12-22(18)17-19-9-2-10-20-17/h2-6,9-10H,7-8,11-13H2,1H3/t18-/m1/s1
InChIKeyYUEYHXAOUSUJDO-GOSISDBHSA-N
MW308.39 g/mol
LogP2.28
Rot. Bonds2

About (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone

(4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone (PubChem CID 97397746) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone
PubChem CID97397746
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name(4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@@]3(CCN3c3ncccn3)C2)cc1
InChIInChI=1S/C18H20N4O/c1-14-3-5-15(6-4-14)16(23)21-11-7-18(13-21)8-12-22(18)17-19-9-2-10-20-17/h2-6,9-10H,7-8,11-13H2,1H3/t18-/m1/s1
InChIKeyYUEYHXAOUSUJDO-GOSISDBHSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone (CID 97397746) is (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone is Cc1ccc(C(=O)N2CC[C@@]3(CCN3c3ncccn3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone?
The InChIKey is YUEYHXAOUSUJDO-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N4O/c1-14-3-5-15(6-4-14)16(23)21-11-7-18(13-21)8-12-22(18)17-19-9-2-10-20-17/h2-6,9-10H,7-8,11-13H2,1H3/t18-/m1/s1.
What are the key properties of (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone?
(4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone has a molecular weight of 308.39 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(4S)-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octan-7-yl]methanone is sourced from PubChem (CID 97397746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).