N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide

C13H21N5O — CID 16189770

IUPACN-butyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(CC1)C2=NC=CC=N2
InChIInChI=1S/C13H21N5O/c1-2-3-5-16-13(19)18-10-8-17(9-11-18)12-14-6-4-7-15-12/h4,6-7H,2-3,5,8-11H2,1H3,(H,16,19)
InChIKeyXCJGSTNQIYNLRB-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.00
Rot. Bonds4

About N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide

N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide (PubChem CID 16189770) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is N-butyl-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide
PubChem CID16189770
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC NameN-butyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(CC1)C2=NC=CC=N2
InChIInChI=1S/C13H21N5O/c1-2-3-5-16-13(19)18-10-8-17(9-11-18)12-14-6-4-7-15-12/h4,6-7H,2-3,5,8-11H2,1H3,(H,16,19)
InChIKeyXCJGSTNQIYNLRB-UHFFFAOYSA-N
XLogP1.00
TPSA61.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity272

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Pyrimidinyl)piperazine
CID 88747
1-(2-Pyrimidyl)piperazine hydrochloride
CID 2818457
8-Aza-5-azoniaspiro(4.5)decane, 8-(2-pyrimidinyl)-, bromide (1:1)
CID 657505
N-[1-(pyrimidin-2-yl)piperidin-4-yl]acetamide
CID 47208637
4-(Piperazin-1-yl)pyrimidin-2-amine
CID 19969682
4-(4-Methylpiperazin-1-YL)pyrimidin-2-amine
CID 25128833
N-cyclopentyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227127
N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227143
4-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-2-amine
CID 58227165
4-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 58227388
4-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]pyrimidine-2,4-diamine
CID 71681474
6-N-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-4-N-(2-methylpropyl)pyrimidine-2,4,6-triamine
CID 71681475

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide (CID 16189770) is N-butyl-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide is CCCCNC(=O)N1CCN(CC1)C2=NC=CC=N2.
What is the InChIKey of N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide?
The InChIKey is XCJGSTNQIYNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-2-3-5-16-13(19)18-10-8-17(9-11-18)12-14-6-4-7-15-12/h4,6-7H,2-3,5,8-11H2,1H3,(H,16,19).
What are the key properties of N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide?
N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 16189770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).