N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

C26H28ClN5O3 — CID 118313576

IUPACN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H28ClN5O3/c27-22-8-17(6-7-18(22)14-33)11-28-24-21(25(35)29-10-16-4-2-1-3-5-16)12-30-26(31-24)32-13-19-9-20(19)23(32)15-34/h1-8,12,19-20,23,33-34H,9-11,13-15H2,(H,29,35)(H,28,30,31)
InChIKeyNCIYPMAPUOPTMY-UHFFFAOYSA-N
MW494.00 g/mol
LogP2.98
Rot. Bonds9

About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (PubChem CID 118313576) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
PubChem CID118313576
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H28ClN5O3/c27-22-8-17(6-7-18(22)14-33)11-28-24-21(25(35)29-10-16-4-2-1-3-5-16)12-30-26(31-24)32-13-19-9-20(19)23(32)15-34/h1-8,12,19-20,23,33-34H,9-11,13-15H2,(H,29,35)(H,28,30,31)
InChIKeyNCIYPMAPUOPTMY-UHFFFAOYSA-N
XLogP2.98
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide (CID 118313576) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2CO)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is NCIYPMAPUOPTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c27-22-8-17(6-7-18(22)14-33)11-28-24-21(25(35)29-10-16-4-2-1-3-5-16)12-30-26(31-24)32-13-19-9-20(19)23(32)15-34/h1-8,12,19-20,23,33-34H,9-11,13-15H2,(H,29,35)(H,28,30,31).
What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide?
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).