N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine

C16H19N3O2S — CID 75424402

IUPACN-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine
SMILESCN(c1ccnc(-c2ccccc2)n1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C16H19N3O2S/c1-19(14-8-11-22(20,21)12-9-14)15-7-10-17-16(18-15)13-5-3-2-4-6-13/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyCBUNVMHAFJRTDE-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.16
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine

N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine (PubChem CID 75424402) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine
PubChem CID75424402
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine
SMILESCN(c1ccnc(-c2ccccc2)n1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C16H19N3O2S/c1-19(14-8-11-22(20,21)12-9-14)15-7-10-17-16(18-15)13-5-3-2-4-6-13/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyCBUNVMHAFJRTDE-UHFFFAOYSA-N
XLogP2.16
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine (CID 75424402) is N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine is CN(c1ccnc(-c2ccccc2)n1)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine?
The InChIKey is CBUNVMHAFJRTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-19(14-8-11-22(20,21)12-9-14)15-7-10-17-16(18-15)13-5-3-2-4-6-13/h2-7,10,14H,8-9,11-12H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine?
N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine has a molecular weight of 317.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-N-methyl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 75424402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).