4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide

C26H30N4O — CID 67364478

IUPAC4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H30N4O/c27-18-20-11-13-22(14-12-20)26(31)30-24(17-19-7-3-1-4-8-19)25-28-16-15-23(29-25)21-9-5-2-6-10-21/h1-10,15-16,20,22,24H,11-14,17-18,27H2,(H,30,31)/t20?,22?,24-/m0/s1
InChIKeyRXDGECARKHPONY-JVPYDEADSA-N
MW414.55 g/mol
LogP4.31
Rot. Bonds7

About 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 67364478) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID67364478
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H30N4O/c27-18-20-11-13-22(14-12-20)26(31)30-24(17-19-7-3-1-4-8-19)25-28-16-15-23(29-25)21-9-5-2-6-10-21/h1-10,15-16,20,22,24H,11-14,17-18,27H2,(H,30,31)/t20?,22?,24-/m0/s1
InChIKeyRXDGECARKHPONY-JVPYDEADSA-N
XLogP4.31
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide (CID 67364478) is 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nccc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is RXDGECARKHPONY-JVPYDEADSA-N. The full InChI is InChI=1S/C26H30N4O/c27-18-20-11-13-22(14-12-20)26(31)30-24(17-19-7-3-1-4-8-19)25-28-16-15-23(29-25)21-9-5-2-6-10-21/h1-10,15-16,20,22,24H,11-14,17-18,27H2,(H,30,31)/t20?,22?,24-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 67364478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).