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

C25H26ClN5O2 — CID 118313549

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H26ClN5O2/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30)
InChIKeyTVZZASHHNGJXEW-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.62
Rot. Bonds8

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

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 118313549) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
PubChem CID118313549
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H26ClN5O2/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30)
InChIKeyTVZZASHHNGJXEW-UHFFFAOYSA-N
XLogP3.62
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (CID 118313549) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is TVZZASHHNGJXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).