6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide

C26H36N6O — CID 25182922

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(CN2CCNCC2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C26H36N6O/c33-26(30-22-10-8-20(9-11-22)17-31-14-12-27-13-15-31)24-16-25(29-19-28-24)32(18-21-6-7-21)23-4-2-1-3-5-23/h8-11,16,19,21,23,27H,1-7,12-15,17-18H2,(H,30,33)
InChIKeyADYQSHCYLPBPNP-UHFFFAOYSA-N
MW448.62 g/mol
LogP3.68
Rot. Bonds8

About 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 25182922) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID25182922
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(CN2CCNCC2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C26H36N6O/c33-26(30-22-10-8-20(9-11-22)17-31-14-12-27-13-15-31)24-16-25(29-19-28-24)32(18-21-6-7-21)23-4-2-1-3-5-23/h8-11,16,19,21,23,27H,1-7,12-15,17-18H2,(H,30,33)
InChIKeyADYQSHCYLPBPNP-UHFFFAOYSA-N
XLogP3.68
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide (CID 25182922) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccc(CN2CCNCC2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is ADYQSHCYLPBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c33-26(30-22-10-8-20(9-11-22)17-31-14-12-27-13-15-31)24-16-25(29-19-28-24)32(18-21-6-7-21)23-4-2-1-3-5-23/h8-11,16,19,21,23,27H,1-7,12-15,17-18H2,(H,30,33).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 448.62 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 25182922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).