2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide

C26H28ClN5O2 — CID 118313566

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H28ClN5O2/c27-22-12-19(6-7-20(22)16-33)14-28-23-21(24(34)29-13-18-4-2-1-3-5-18)15-30-25(31-23)32-11-10-26(17-32)8-9-26/h1-7,12,15,33H,8-11,13-14,16-17H2,(H,29,34)(H,28,30,31)
InChIKeyDVLCPJVBWILOIF-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.15
Rot. Bonds8

About 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide

2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 118313566) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
PubChem CID118313566
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H28ClN5O2/c27-22-12-19(6-7-20(22)16-33)14-28-23-21(24(34)29-13-18-4-2-1-3-5-18)15-30-25(31-23)32-11-10-26(17-32)8-9-26/h1-7,12,15,33H,8-11,13-14,16-17H2,(H,29,34)(H,28,30,31)
InChIKeyDVLCPJVBWILOIF-UHFFFAOYSA-N
XLogP4.15
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (CID 118313566) is 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is DVLCPJVBWILOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c27-22-12-19(6-7-20(22)16-33)14-28-23-21(24(34)29-13-18-4-2-1-3-5-18)15-30-25(31-23)32-11-10-26(17-32)8-9-26/h1-7,12,15,33H,8-11,13-14,16-17H2,(H,29,34)(H,28,30,31).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.4]heptan-5-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).