N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide

C26H29ClN6O2 — CID 118313569

IUPACN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CC3CCC(C2)N3)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H29ClN6O2/c27-23-10-18(6-7-19(23)16-34)12-28-24-22(25(35)29-11-17-4-2-1-3-5-17)13-30-26(32-24)33-14-20-8-9-21(15-33)31-20/h1-7,10,13,20-21,31,34H,8-9,11-12,14-16H2,(H,29,35)(H,28,30,32)
InChIKeyDJHHOTUDQQQKRR-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.11
Rot. Bonds8

About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide (PubChem CID 118313569) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide
PubChem CID118313569
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CC3CCC(C2)N3)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H29ClN6O2/c27-23-10-18(6-7-19(23)16-34)12-28-24-22(25(35)29-11-17-4-2-1-3-5-17)13-30-26(32-24)33-14-20-8-9-21(15-33)31-20/h1-7,10,13,20-21,31,34H,8-9,11-12,14-16H2,(H,29,35)(H,28,30,32)
InChIKeyDJHHOTUDQQQKRR-UHFFFAOYSA-N
XLogP3.11
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.11
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide (CID 118313569) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CC3CCC(C2)N3)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide?
The InChIKey is DJHHOTUDQQQKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c27-23-10-18(6-7-19(23)16-34)12-28-24-22(25(35)29-11-17-4-2-1-3-5-17)13-30-26(32-24)33-14-20-8-9-21(15-33)31-20/h1-7,10,13,20-21,31,34H,8-9,11-12,14-16H2,(H,29,35)(H,28,30,32).
What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide?
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 3.11, 8 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-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).