2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide

C14H24ClN5O3S — CID 47065769

IUPAC2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)NCCNS(=O)(=O)CC)n1
InChIInChI=1S/C14H24ClN5O3S/c1-4-6-9-20(3)14-17-10-11(15)12(19-14)13(21)16-7-8-18-24(22,23)5-2/h10,18H,4-9H2,1-3H3,(H,16,21)
InChIKeyDITFGMFIUZBGAG-UHFFFAOYSA-N
MW377.90 g/mol
LogP1.04
Rot. Bonds10

About 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide

2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide (PubChem CID 47065769) has the molecular formula C14H24ClN5O3S and a molecular weight of 377.90 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide
PubChem CID47065769
Molecular FormulaC14H24ClN5O3S
Molecular Weight377.90 g/mol
Exact Mass377.13
IUPAC Name2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide
SMILESCCCCN(C)c1ncc(Cl)c(C(=O)NCCNS(=O)(=O)CC)n1
InChIInChI=1S/C14H24ClN5O3S/c1-4-6-9-20(3)14-17-10-11(15)12(19-14)13(21)16-7-8-18-24(22,23)5-2/h10,18H,4-9H2,1-3H3,(H,16,21)
InChIKeyDITFGMFIUZBGAG-UHFFFAOYSA-N
XLogP1.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide (CID 47065769) is 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide is CCCCN(C)c1ncc(Cl)c(C(=O)NCCNS(=O)(=O)CC)n1.
What is the InChIKey of 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide?
The InChIKey is DITFGMFIUZBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN5O3S/c1-4-6-9-20(3)14-17-10-11(15)12(19-14)13(21)16-7-8-18-24(22,23)5-2/h10,18H,4-9H2,1-3H3,(H,16,21).
What are the key properties of 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide?
2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide has a molecular weight of 377.90 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-5-chloro-N-[2-(ethylsulfonylamino)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 47065769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).