trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide

C26H30N4O — CID 118727637

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ncccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N4O/c1-3-18(2)24(27)17-30(26(31)23-16-22(23)25-28-14-7-15-29-25)21-12-10-20(11-13-21)19-8-5-4-6-9-19/h4-15,18,22-24H,3,16-17,27H2,1-2H3/t18-,22+,23+,24+/m0/s1
InChIKeyJVMVFEBSVMTHQQ-LWZKNFMGSA-N
MW414.55 g/mol
LogP4.65
Rot. Bonds8

About trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide (PubChem CID 118727637) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
PubChem CID118727637
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ncccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N4O/c1-3-18(2)24(27)17-30(26(31)23-16-22(23)25-28-14-7-15-29-25)21-12-10-20(11-13-21)19-8-5-4-6-9-19/h4-15,18,22-24H,3,16-17,27H2,1-2H3/t18-,22+,23+,24+/m0/s1
InChIKeyJVMVFEBSVMTHQQ-LWZKNFMGSA-N
XLogP4.65
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide (CID 118727637) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ncccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
The InChIKey is JVMVFEBSVMTHQQ-LWZKNFMGSA-N. The full InChI is InChI=1S/C26H30N4O/c1-3-18(2)24(27)17-30(26(31)23-16-22(23)25-28-14-7-15-29-25)21-12-10-20(11-13-21)19-8-5-4-6-9-19/h4-15,18,22-24H,3,16-17,27H2,1-2H3/t18-,22+,23+,24+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).