9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]

C21H27ClN6 — CID 95803371

IUPAC9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]
SMILESCc1nn(C)cc1CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12
InChIInChI=1S/C21H27ClN6/c1-15-16(13-26(2)25-15)14-27-10-6-21(7-11-27)24-19-12-17(22)4-5-18(19)20-23-8-3-9-28(20)21/h4-5,12-13,24H,3,6-11,14H2,1-2H3
InChIKeyFSQJMENWTFWUGL-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.25
Rot. Bonds2

About 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]

9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine] (PubChem CID 95803371) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine].

Molecular Properties

Compound Name9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]
PubChem CID95803371
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC Name9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]
SMILESCc1nn(C)cc1CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12
InChIInChI=1S/C21H27ClN6/c1-15-16(13-26(2)25-15)14-27-10-6-21(7-11-27)24-19-12-17(22)4-5-18(19)20-23-8-3-9-28(20)21/h4-5,12-13,24H,3,6-11,14H2,1-2H3
InChIKeyFSQJMENWTFWUGL-UHFFFAOYSA-N
XLogP3.25
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]?
The IUPAC name of 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine] (CID 95803371) is 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine].
What is the SMILES notation for 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]?
The canonical SMILES for 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine] is Cc1nn(C)cc1CN1CCC2(CC1)Nc1cc(Cl)ccc1C1=NCCCN12.
What is the InChIKey of 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]?
The InChIKey is FSQJMENWTFWUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6/c1-15-16(13-26(2)25-15)14-27-10-6-21(7-11-27)24-19-12-17(22)4-5-18(19)20-23-8-3-9-28(20)21/h4-5,12-13,24H,3,6-11,14H2,1-2H3.
What are the key properties of 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine]?
9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine] has a molecular weight of 398.94 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1'-[(1,3-dimethylpyrazol-4-yl)methyl]spiro[2,3,4,7-tetrahydropyrimido[1,2-c]quinazoline-6,4'-piperidine] is sourced from PubChem (CID 95803371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).