2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide

C30H36N6O2 — CID 149254263

IUPAC2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESO=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)C(c3ccccc3)C2)n1
InChIInChI=1S/C30H36N6O2/c37-29(31-20-23-11-12-23)26-19-28(34-15-17-38-18-16-34)33-30(32-26)36-14-13-35(21-24-7-3-1-4-8-24)27(22-36)25-9-5-2-6-10-25/h1-10,19,23,27H,11-18,20-22H2,(H,31,37)
InChIKeyXNYQHUJXVGFJMU-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.52
Rot. Bonds8

About 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide

2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 149254263) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID149254263
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
SMILESO=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)C(c3ccccc3)C2)n1
InChIInChI=1S/C30H36N6O2/c37-29(31-20-23-11-12-23)26-19-28(34-15-17-38-18-16-34)33-30(32-26)36-14-13-35(21-24-7-3-1-4-8-24)27(22-36)25-9-5-2-6-10-25/h1-10,19,23,27H,11-18,20-22H2,(H,31,37)
InChIKeyXNYQHUJXVGFJMU-UHFFFAOYSA-N
XLogP3.52
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide (CID 149254263) is 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide is O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)C(c3ccccc3)C2)n1.
What is the InChIKey of 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is XNYQHUJXVGFJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c37-29(31-20-23-11-12-23)26-19-28(34-15-17-38-18-16-34)33-30(32-26)36-14-13-35(21-24-7-3-1-4-8-24)27(22-36)25-9-5-2-6-10-25/h1-10,19,23,27H,11-18,20-22H2,(H,31,37).
What are the key properties of 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide?
2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-phenylpiperazin-1-yl)-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 149254263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).