1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]

C17H20ClN3S — CID 135118798

IUPAC1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
SMILESCc1ncc2c(n1)C1(CCCN(Cc3sccc3Cl)C1)CC2
InChIInChI=1S/C17H20ClN3S/c1-12-19-9-13-3-6-17(16(13)20-12)5-2-7-21(11-17)10-15-14(18)4-8-22-15/h4,8-9H,2-3,5-7,10-11H2,1H3
InChIKeyYSHRFUWHKWQBPP-UHFFFAOYSA-N
MW333.89 g/mol
LogP3.98
Rot. Bonds2

About 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]

1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] (PubChem CID 135118798) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine].

Molecular Properties

Compound Name1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
PubChem CID135118798
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
SMILESCc1ncc2c(n1)C1(CCCN(Cc3sccc3Cl)C1)CC2
InChIInChI=1S/C17H20ClN3S/c1-12-19-9-13-3-6-17(16(13)20-12)5-2-7-21(11-17)10-15-14(18)4-8-22-15/h4,8-9H,2-3,5-7,10-11H2,1H3
InChIKeyYSHRFUWHKWQBPP-UHFFFAOYSA-N
XLogP3.98
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] with MolForge

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Related Compounds

3,5-dimethyl-4-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-1,2-oxazole
CID 135120195
1'-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 164698052
1'-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 164691339
1'-[(2-methoxy-3-pyridinyl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 163308924
2-methyl-1'-(oxan-4-ylmethyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 164698243
N,N-dimethyl-1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 135107490
2-ethyl-7-[(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135106525
2-methyl-1'-[[3-(trifluoromethoxy)phenyl]methyl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 135108126
1'-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 163316612
1'-(5-chloro-2-pyridinyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]
CID 135110515
cyclopent-3-en-1-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163313837
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 135098870

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
The IUPAC name of 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] (CID 135118798) is 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine].
What is the SMILES notation for 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
The canonical SMILES for 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] is Cc1ncc2c(n1)C1(CCCN(Cc3sccc3Cl)C1)CC2.
What is the InChIKey of 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
The InChIKey is YSHRFUWHKWQBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-12-19-9-13-3-6-17(16(13)20-12)5-2-7-21(11-17)10-15-14(18)4-8-22-15/h4,8-9H,2-3,5-7,10-11H2,1H3.
What are the key properties of 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]?
1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] has a molecular weight of 333.89 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chlorothiophen-2-yl)methyl]-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine] is sourced from PubChem (CID 135118798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).