1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea

C12H19N5O3S — CID 126831382

IUPAC1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea
SMILESCN(C)c1cc(NC(=O)N[C@H]2CS(=O)(=O)C2(C)C)ncn1
InChIInChI=1S/C12H19N5O3S/c1-12(2)8(6-21(12,19)20)15-11(18)16-9-5-10(17(3)4)14-7-13-9/h5,7-8H,6H2,1-4H3,(H2,13,14,15,16,18)/t8-/m0/s1
InChIKeyRLYXOURLYSHCHO-QMMMGPOBSA-N
MW313.38 g/mol
LogP0.24
Rot. Bonds3

About 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea

1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea (PubChem CID 126831382) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea.

Molecular Properties

Compound Name1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea
PubChem CID126831382
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea
SMILESCN(C)c1cc(NC(=O)N[C@H]2CS(=O)(=O)C2(C)C)ncn1
InChIInChI=1S/C12H19N5O3S/c1-12(2)8(6-21(12,19)20)15-11(18)16-9-5-10(17(3)4)14-7-13-9/h5,7-8H,6H2,1-4H3,(H2,13,14,15,16,18)/t8-/m0/s1
InChIKeyRLYXOURLYSHCHO-QMMMGPOBSA-N
XLogP0.24
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea?
The IUPAC name of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea (CID 126831382) is 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea.
What is the SMILES notation for 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea?
The canonical SMILES for 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea is CN(C)c1cc(NC(=O)N[C@H]2CS(=O)(=O)C2(C)C)ncn1.
What is the InChIKey of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea?
The InChIKey is RLYXOURLYSHCHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-12(2)8(6-21(12,19)20)15-11(18)16-9-5-10(17(3)4)14-7-13-9/h5,7-8H,6H2,1-4H3,(H2,13,14,15,16,18)/t8-/m0/s1.
What are the key properties of 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea?
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea has a molecular weight of 313.38 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)pyrimidin-4-yl]-3-[(3S)-2,2-dimethyl-1,1-dioxothietan-3-yl]urea is sourced from PubChem (CID 126831382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).