2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine

C19H25Cl2N5O — CID 133400574

IUPAC2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(N2CCN(c3ncc(Cl)cc3Cl)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C19H25Cl2N5O/c1-19(2,3)18-23-14(12-27-4)10-16(24-18)25-5-7-26(8-6-25)17-15(21)9-13(20)11-22-17/h9-11H,5-8,12H2,1-4H3
InChIKeyVFYPQCNVZDDIDP-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.95
Rot. Bonds4

About 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine

2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine (PubChem CID 133400574) has the molecular formula C19H25Cl2N5O and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine
PubChem CID133400574
Molecular FormulaC19H25Cl2N5O
Molecular Weight410.35 g/mol
Exact Mass409.14
IUPAC Name2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(N2CCN(c3ncc(Cl)cc3Cl)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C19H25Cl2N5O/c1-19(2,3)18-23-14(12-27-4)10-16(24-18)25-5-7-26(8-6-25)17-15(21)9-13(20)11-22-17/h9-11H,5-8,12H2,1-4H3
InChIKeyVFYPQCNVZDDIDP-UHFFFAOYSA-N
XLogP3.95
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine (CID 133400574) is 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine is COCc1cc(N2CCN(c3ncc(Cl)cc3Cl)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine?
The InChIKey is VFYPQCNVZDDIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N5O/c1-19(2,3)18-23-14(12-27-4)10-16(24-18)25-5-7-26(8-6-25)17-15(21)9-13(20)11-22-17/h9-11H,5-8,12H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine?
2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine has a molecular weight of 410.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 133400574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).