N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide

C22H37N7O2 — CID 70327257

IUPACN-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide
SMILESCCCCN(CCCCCCNC(C)=O)C(=O)NN(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C22H37N7O2/c1-5-6-14-28(15-10-8-7-9-12-24-19(4)30)22(31)27-29(17-18(2)3)21-11-13-25-20(16-23)26-21/h11,13,18H,5-10,12,14-15,17H2,1-4H3,(H,24,30)(H,27,31)
InChIKeyAOGZXWNBUQQTTJ-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.23
Rot. Bonds14

About N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide

N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide (PubChem CID 70327257) has the molecular formula C22H37N7O2 and a molecular weight of 431.59 g/mol. Its IUPAC name is N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide.

Molecular Properties

Compound NameN-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide
PubChem CID70327257
Molecular FormulaC22H37N7O2
Molecular Weight431.59 g/mol
Exact Mass431.30
IUPAC NameN-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide
SMILESCCCCN(CCCCCCNC(C)=O)C(=O)NN(CC(C)C)c1ccnc(C#N)n1
InChIInChI=1S/C22H37N7O2/c1-5-6-14-28(15-10-8-7-9-12-24-19(4)30)22(31)27-29(17-18(2)3)21-11-13-25-20(16-23)26-21/h11,13,18H,5-10,12,14-15,17H2,1-4H3,(H,24,30)(H,27,31)
InChIKeyAOGZXWNBUQQTTJ-UHFFFAOYSA-N
XLogP3.23
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]urea
CID 70327251
N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid
CID 11689631
3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11587788
1-benzyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;fluoromethane
CID 143197055
N'-(2-cyanopyrimidin-4-yl)-2-cyclopentyl-N'-(2-methylpropyl)acetohydrazide
CID 11666593
cyclopentylmethyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;ethane
CID 143197062
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-fluorophenyl)urea
CID 11539492
N-[5-[(2-cyanopyrimidin-4-yl)-[(4-fluorobenzoyl)amino]amino]-4,4-dimethylpentyl]acetamide
CID 70327516
ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 143197000
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
CID 11546978
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 11546977
1,1,3-tri(undecyl)urea
CID 168918847

Frequently Asked Questions

What is the IUPAC name of N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide?
The IUPAC name of N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide (CID 70327257) is N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide.
What is the SMILES notation for N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide?
The canonical SMILES for N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide is CCCCN(CCCCCCNC(C)=O)C(=O)NN(CC(C)C)c1ccnc(C#N)n1.
What is the InChIKey of N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide?
The InChIKey is AOGZXWNBUQQTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O2/c1-5-6-14-28(15-10-8-7-9-12-24-19(4)30)22(31)27-29(17-18(2)3)21-11-13-25-20(16-23)26-21/h11,13,18H,5-10,12,14-15,17H2,1-4H3,(H,24,30)(H,27,31).
What are the key properties of N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide?
N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide has a molecular weight of 431.59 g/mol, XLogP of 3.23, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[butyl-[[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamoyl]amino]hexyl]acetamide is sourced from PubChem (CID 70327257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).