N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide

C25H31N5O2 — CID 16663057

IUPACN-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide
SMILESCN(Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1)C(=O)N(C)c1ncccn1
InChIInChI=1S/C25H31N5O2/c1-29(25(32)30(2)24-26-8-3-9-27-24)15-16-4-6-19(7-5-16)23(31)28-22-20-11-17-10-18(13-20)14-21(22)12-17/h3-9,17-18,20-22H,10-15H2,1-2H3,(H,28,31)
InChIKeyKSVFJBZBWCOIGT-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.72
Rot. Bonds5

About N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide

N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide (PubChem CID 16663057) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide
PubChem CID16663057
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide
SMILESCN(Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1)C(=O)N(C)c1ncccn1
InChIInChI=1S/C25H31N5O2/c1-29(25(32)30(2)24-26-8-3-9-27-24)15-16-4-6-19(7-5-16)23(31)28-22-20-11-17-10-18(13-20)14-21(22)12-17/h3-9,17-18,20-22H,10-15H2,1-2H3,(H,28,31)
InChIKeyKSVFJBZBWCOIGT-UHFFFAOYSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-adamantyl)-4-[[methyl-[methyl(pyridin-2-yl)carbamoyl]amino]methyl]benzamide;1,3-dimethyl-1-[[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]methyl]-3-pyridin-2-ylurea
CID 162167332
N-(2-adamantyl)-4-phenylbenzamide
CID 3608392
N-(2-adamantyl)-2-(aminomethyl)pyridine-4-carboxamide
CID 114325830
4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71194452
N-(2-adamantyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 86906743
4-[[methyl(methylcarbamoyl)amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71194687
N-(2-adamantyl)-4-formamidobenzamide
CID 168651287
N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide
CID 14499997
N-(2-adamantyl)isoquinoline-1-carboxamide
CID 59799646
N-(2-adamantyl)-3,5-dimethylbenzamide
CID 923702
N-methyl-4-[[methyl-[(1R,2R)-2-methylcyclopropanecarbonyl]amino]methyl]benzamide
CID 8964688
N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide
CID 4244949

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide (CID 16663057) is N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide is CN(Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1)C(=O)N(C)c1ncccn1.
What is the InChIKey of N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide?
The InChIKey is KSVFJBZBWCOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-29(25(32)30(2)24-26-8-3-9-27-24)15-16-4-6-19(7-5-16)23(31)28-22-20-11-17-10-18(13-20)14-21(22)12-17/h3-9,17-18,20-22H,10-15H2,1-2H3,(H,28,31).
What are the key properties of N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide?
N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide has a molecular weight of 433.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[[methyl-[methyl(pyrimidin-2-yl)carbamoyl]amino]methyl]benzamide is sourced from PubChem (CID 16663057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).