6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C17H22N4S — CID 20960662

IUPAC6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccsc1CN1CCc2nc(N3CCCC3)ncc2C1
InChIInChI=1S/C17H22N4S/c1-13-5-9-22-16(13)12-20-8-4-15-14(11-20)10-18-17(19-15)21-6-2-3-7-21/h5,9-10H,2-4,6-8,11-12H2,1H3
InChIKeyVPCNGMBWSRDSFI-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.01
Rot. Bonds3

About 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 20960662) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID20960662
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccsc1CN1CCc2nc(N3CCCC3)ncc2C1
InChIInChI=1S/C17H22N4S/c1-13-5-9-22-16(13)12-20-8-4-15-14(11-20)10-18-17(19-15)21-6-2-3-7-21/h5,9-10H,2-4,6-8,11-12H2,1H3
InChIKeyVPCNGMBWSRDSFI-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 20960662) is 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1ccsc1CN1CCc2nc(N3CCCC3)ncc2C1.
What is the InChIKey of 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is VPCNGMBWSRDSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-13-5-9-22-16(13)12-20-8-4-15-14(11-20)10-18-17(19-15)21-6-2-3-7-21/h5,9-10H,2-4,6-8,11-12H2,1H3.
What are the key properties of 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 314.46 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 20960662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).