2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine

C23H29BrN6 — CID 143736990

IUPAC2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCc1cc(C)c(C(C)C)cc1Nc1ccnc(N2CCC(n3cnc(Br)c3)CC2)n1
InChIInChI=1S/C23H29BrN6/c1-15(2)19-12-20(17(4)11-16(19)3)27-22-5-8-25-23(28-22)29-9-6-18(7-10-29)30-13-21(24)26-14-30/h5,8,11-15,18H,6-7,9-10H2,1-4H3,(H,25,27,28)
InChIKeyJZBGHXVQQMIOLL-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.76
Rot. Bonds5

About 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine

2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine (PubChem CID 143736990) has the molecular formula C23H29BrN6 and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine
PubChem CID143736990
Molecular FormulaC23H29BrN6
Molecular Weight469.43 g/mol
Exact Mass468.16
IUPAC Name2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCc1cc(C)c(C(C)C)cc1Nc1ccnc(N2CCC(n3cnc(Br)c3)CC2)n1
InChIInChI=1S/C23H29BrN6/c1-15(2)19-12-20(17(4)11-16(19)3)27-22-5-8-25-23(28-22)29-9-6-18(7-10-29)30-13-21(24)26-14-30/h5,8,11-15,18H,6-7,9-10H2,1-4H3,(H,25,27,28)
InChIKeyJZBGHXVQQMIOLL-UHFFFAOYSA-N
XLogP5.76
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine (CID 143736990) is 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine is Cc1cc(C)c(C(C)C)cc1Nc1ccnc(N2CCC(n3cnc(Br)c3)CC2)n1.
What is the InChIKey of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is JZBGHXVQQMIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6/c1-15(2)19-12-20(17(4)11-16(19)3)27-22-5-8-25-23(28-22)29-9-6-18(7-10-29)30-13-21(24)26-14-30/h5,8,11-15,18H,6-7,9-10H2,1-4H3,(H,25,27,28).
What are the key properties of 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine?
2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 469.43 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromoimidazol-1-yl)piperidin-1-yl]-N-(2,4-dimethyl-5-propan-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 143736990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).