2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine

C18H29ClN4 — CID 69026125

IUPAC2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
SMILESCC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCCl)CC2)n1
InChIInChI=1S/C18H29ClN4/c1-18(2,3)17-20-15(14-5-6-14)13-16(21-17)23-11-9-22(10-12-23)8-4-7-19/h13-14H,4-12H2,1-3H3
InChIKeyPIROTYIRRYNCRE-UHFFFAOYSA-N
MW336.91 g/mol
LogP3.40
Rot. Bonds5

About 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine

2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine (PubChem CID 69026125) has the molecular formula C18H29ClN4 and a molecular weight of 336.91 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
PubChem CID69026125
Molecular FormulaC18H29ClN4
Molecular Weight336.91 g/mol
Exact Mass336.21
IUPAC Name2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
SMILESCC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCCl)CC2)n1
InChIInChI=1S/C18H29ClN4/c1-18(2,3)17-20-15(14-5-6-14)13-16(21-17)23-11-9-22(10-12-23)8-4-7-19/h13-14H,4-12H2,1-3H3
InChIKeyPIROTYIRRYNCRE-UHFFFAOYSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-methylpyrimidine
CID 22349874
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
3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
CID 69025431
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]pyrimidine
CID 66674097
(7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione
CID 140540914
4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid
CID 69341672
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
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)sulfanylpropyl]piperazin-1-yl]pyrimidine
CID 69026630
bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate
CID 87663799
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
CID 86635173
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
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine (CID 69026125) is 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine is CC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCCl)CC2)n1.
What is the InChIKey of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine?
The InChIKey is PIROTYIRRYNCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4/c1-18(2,3)17-20-15(14-5-6-14)13-16(21-17)23-11-9-22(10-12-23)8-4-7-19/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine?
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine has a molecular weight of 336.91 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine is sourced from PubChem (CID 69026125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).