N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide

C26H29ClN6O2 — CID 118313561

IUPACN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCC3(CNC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H29ClN6O2/c27-22-10-19(6-7-20(22)14-34)12-29-23-21(24(35)30-11-18-4-2-1-3-5-18)13-31-25(32-23)33-9-8-26(17-33)15-28-16-26/h1-7,10,13,28,34H,8-9,11-12,14-17H2,(H,30,35)(H,29,31,32)
InChIKeyBNNIXNXZVPNOIK-UHFFFAOYSA-N
MW493.01 g/mol
LogP2.96
Rot. Bonds8

About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide (PubChem CID 118313561) 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-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide
PubChem CID118313561
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCC3(CNC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H29ClN6O2/c27-22-10-19(6-7-20(22)14-34)12-29-23-21(24(35)30-11-18-4-2-1-3-5-18)13-31-25(32-23)33-9-8-26(17-33)15-28-16-26/h1-7,10,13,28,34H,8-9,11-12,14-17H2,(H,30,35)(H,29,31,32)
InChIKeyBNNIXNXZVPNOIK-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 117606059
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 118313551
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 118313578
N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]-2-phenylpyrimidine-5-carboxamide
CID 139003689
N-[2-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-phenylpyrimidine-5-carboxamide
CID 139010130
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 117606026
2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide
CID 117606058
2-(4-azaspiro[2.4]heptan-4-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]pyrimidine-5-carboxamide
CID 117606096
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methoxy]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 117606121
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118313543
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 118313544
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313547

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide (CID 118313561) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCC3(CNC3)C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
The InChIKey is BNNIXNXZVPNOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c27-22-10-19(6-7-20(22)14-34)12-29-23-21(24(35)30-11-18-4-2-1-3-5-18)13-31-25(32-23)33-9-8-26(17-33)15-28-16-26/h1-7,10,13,28,34H,8-9,11-12,14-17H2,(H,30,35)(H,29,31,32).
What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide?
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 2.96, 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-(2,6-diazaspiro[3.4]octan-6-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).