4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine

C19H27N5S — CID 163354158

IUPAC4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
SMILESCSc1nc(N2CCN(Cc3cccnc3)CC2)cc(C(C)(C)C)n1
InChIInChI=1S/C19H27N5S/c1-19(2,3)16-12-17(22-18(21-16)25-4)24-10-8-23(9-11-24)14-15-6-5-7-20-13-15/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeyPLRMNUWESSQUHX-UHFFFAOYSA-N
MW357.53 g/mol
LogP3.21
Rot. Bonds4

About 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine

4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine (PubChem CID 163354158) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
PubChem CID163354158
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Name4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
SMILESCSc1nc(N2CCN(Cc3cccnc3)CC2)cc(C(C)(C)C)n1
InChIInChI=1S/C19H27N5S/c1-19(2,3)16-12-17(22-18(21-16)25-4)24-10-8-23(9-11-24)14-15-6-5-7-20-13-15/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeyPLRMNUWESSQUHX-UHFFFAOYSA-N
XLogP3.21
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 171326651
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
3-methyl-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 166225630
4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 163350223
6-[4-(6-tert-butyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 163357069
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 166601340
4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171337761
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine (CID 163354158) is 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine is CSc1nc(N2CCN(Cc3cccnc3)CC2)cc(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine?
The InChIKey is PLRMNUWESSQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-19(2,3)16-12-17(22-18(21-16)25-4)24-10-8-23(9-11-24)14-15-6-5-7-20-13-15/h5-7,12-13H,8-11,14H2,1-4H3.
What are the key properties of 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine?
4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine has a molecular weight of 357.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 163354158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).