6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C25H30N4S — CID 59346481

IUPAC6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCSc1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H30N4S/c1-25(2,3)19-10-12-20(13-11-19)26-23-21-17-29(16-18-8-6-5-7-9-18)15-14-22(21)27-24(28-23)30-4/h5-13H,14-17H2,1-4H3,(H,26,27,28)
InChIKeyBPRLFFHBBNLOTO-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.80
Rot. Bonds5

About 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 59346481) has the molecular formula C25H30N4S and a molecular weight of 418.61 g/mol. Its IUPAC name is 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID59346481
Molecular FormulaC25H30N4S
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCSc1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H30N4S/c1-25(2,3)19-10-12-20(13-11-19)26-23-21-17-29(16-18-8-6-5-7-9-18)15-14-22(21)27-24(28-23)30-4/h5-13H,14-17H2,1-4H3,(H,26,27,28)
InChIKeyBPRLFFHBBNLOTO-UHFFFAOYSA-N
XLogP5.80
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-(3-chloro-2-pyridinyl)-2-methylsulfanyl-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 12004364
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683744
6-benzyl-2-(4-propan-2-yloxyanilino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136778863
6-benzyl-4-chloro-N-(4-fluoro-3-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 94674137
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
6-benzyl-4-chloro-2-(chloromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 81217160
tert-butyl N-[3-[(6-benzyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]carbamate
CID 135151010
2-amino-6-[(4-tert-butylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920126
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
11-benzyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 648481
6-benzyl-2-chloro-N,N-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 42870418
6-benzyl-2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 58865993

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 59346481) is 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is CSc1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is BPRLFFHBBNLOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4S/c1-25(2,3)19-10-12-20(13-11-19)26-23-21-17-29(16-18-8-6-5-7-9-18)15-14-22(21)27-24(28-23)30-4/h5-13H,14-17H2,1-4H3,(H,26,27,28).
What are the key properties of 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 418.61 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-(4-tert-butylphenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59346481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).