2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H27N3OS — CID 24915629

IUPAC2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccccc1-c1ccc(CN2CCc3nc(C(C)(C)C)ncc3C2)s1
InChIInChI=1S/C23H27N3OS/c1-23(2,3)22-24-13-16-14-26(12-11-19(16)25-22)15-17-9-10-21(28-17)18-7-5-6-8-20(18)27-4/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyDIFGPSGMSYKGSD-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.07
Rot. Bonds4

About 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24915629) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24915629
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccccc1-c1ccc(CN2CCc3nc(C(C)(C)C)ncc3C2)s1
InChIInChI=1S/C23H27N3OS/c1-23(2,3)22-24-13-16-14-26(12-11-19(16)25-22)15-17-9-10-21(28-17)18-7-5-6-8-20(18)27-4/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyDIFGPSGMSYKGSD-UHFFFAOYSA-N
XLogP5.07
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915635
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946981
2-tert-butyl-6-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24930080
2-tert-butyl-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928610
2-tert-butyl-6-[(2-ethylpyrazol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913109
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915647
2-tert-butyl-6-[(2-methoxy-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913802
2-tert-butyl-6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929051
2-tert-butyl-6-(furan-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908513
6-[[5-(2-methylphenyl)thiophen-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915594
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915722
3-[(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-5-(4-methoxyphenyl)-1,2-oxazole
CID 24916091

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24915629) is 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ccccc1-c1ccc(CN2CCc3nc(C(C)(C)C)ncc3C2)s1.
What is the InChIKey of 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is DIFGPSGMSYKGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-23(2,3)22-24-13-16-14-26(12-11-19(16)25-22)15-17-9-10-21(28-17)18-7-5-6-8-20(18)27-4/h5-10,13H,11-12,14-15H2,1-4H3.
What are the key properties of 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 393.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24915629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).