6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide

C14H22N4O3S — CID 109338884

IUPAC6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCCN(c1cc(C(=O)NC(C)C)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-4-18(11-5-6-22(20,21)8-11)13-7-12(15-9-16-13)14(19)17-10(2)3/h7,9-11H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyRRYXZDGUMRVFOQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.63
Rot. Bonds5

About 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide

6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 109338884) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
PubChem CID109338884
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCCN(c1cc(C(=O)NC(C)C)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-4-18(11-5-6-22(20,21)8-11)13-7-12(15-9-16-13)14(19)17-10(2)3/h7,9-11H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyRRYXZDGUMRVFOQ-UHFFFAOYSA-N
XLogP0.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352639
N-(2,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352658
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N,N-dipropylpyrimidine-4-carboxamide
CID 109352646
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109352655
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859308
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109340046
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-propan-2-ylpyrazine-2-carboxamide
CID 109271203
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364851
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339657

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide (CID 109338884) is 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide is CCN(c1cc(C(=O)NC(C)C)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is RRYXZDGUMRVFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-4-18(11-5-6-22(20,21)8-11)13-7-12(15-9-16-13)14(19)17-10(2)3/h7,9-11H,4-6,8H2,1-3H3,(H,17,19).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 109338884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).