2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine

C22H35N7OS — CID 66674097

IUPAC2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1cnnc1S(=O)CCCN1CCN(c2cc(C3CCC3)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H35N7OS/c1-22(2,3)20-24-18(17-7-5-8-17)15-19(25-20)29-12-10-28(11-13-29)9-6-14-31(30)21-26-23-16-27(21)4/h15-17H,5-14H2,1-4H3
InChIKeyKYROYPOTAVPEMP-UHFFFAOYSA-N
MW445.64 g/mol
LogP2.49
Rot. Bonds7

About 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine

2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 66674097) has the molecular formula C22H35N7OS and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID66674097
Molecular FormulaC22H35N7OS
Molecular Weight445.64 g/mol
Exact Mass445.26
IUPAC Name2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
SMILESCn1cnnc1S(=O)CCCN1CCN(c2cc(C3CCC3)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H35N7OS/c1-22(2,3)20-24-18(17-7-5-8-17)15-19(25-20)29-12-10-28(11-13-29)9-6-14-31(30)21-26-23-16-27(21)4/h15-17H,5-14H2,1-4H3
InChIKeyKYROYPOTAVPEMP-UHFFFAOYSA-N
XLogP2.49
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
CID 69025431
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
CID 69026125
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11641370
2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11540556
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyridazine-4-carboxamide
CID 86635175
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)sulfanylpropyl]piperazin-1-yl]pyrimidine
CID 69026630
but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 69027590
2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride
CID 66673996
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
CID 86635173
2-tert-butyl-4-cyclopropyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 69080633
4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid
CID 69341672
2,4-ditert-butyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazin-1-yl]pyrimidine
CID 11583509

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine (CID 66674097) is 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine is Cn1cnnc1S(=O)CCCN1CCN(c2cc(C3CCC3)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is KYROYPOTAVPEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7OS/c1-22(2,3)20-24-18(17-7-5-8-17)15-19(25-20)29-12-10-28(11-13-29)9-6-14-31(30)21-26-23-16-27(21)4/h15-17H,5-14H2,1-4H3.
What are the key properties of 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 445.64 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 66674097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).