N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide

C24H24N4O — CID 90214109

IUPACN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C24H24N4O/c29-24(19-6-4-18(5-7-19)23-25-12-1-13-26-23)28-20-10-8-17(9-11-20)21-14-22(21)27-15-16-2-3-16/h1,4-13,16,21-22,27H,2-3,14-15H2,(H,28,29)/t21-,22+/m0/s1
InChIKeyXPNKNZCYBFXYIF-FCHUYYIVSA-N
MW384.48 g/mol
LogP4.25
Rot. Bonds7

About N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide

N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide (PubChem CID 90214109) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide
PubChem CID90214109
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C24H24N4O/c29-24(19-6-4-18(5-7-19)23-25-12-1-13-26-23)28-20-10-8-17(9-11-20)21-14-22(21)27-15-16-2-3-16/h1,4-13,16,21-22,27H,2-3,14-15H2,(H,28,29)/t21-,22+/m0/s1
InChIKeyXPNKNZCYBFXYIF-FCHUYYIVSA-N
XLogP4.25
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide (CID 90214109) is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide is O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide?
The InChIKey is XPNKNZCYBFXYIF-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H24N4O/c29-24(19-6-4-18(5-7-19)23-25-12-1-13-26-23)28-20-10-8-17(9-11-20)21-14-22(21)27-15-16-2-3-16/h1,4-13,16,21-22,27H,2-3,14-15H2,(H,28,29)/t21-,22+/m0/s1.
What are the key properties of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide?
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 384.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 90214109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).