4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

C19H26N4O3S — CID 112897622

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2ccccc2OC(C)C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-4-23(15-10-12-27(24,25)13-15)18-9-11-20-19(22-18)21-16-7-5-6-8-17(16)26-14(2)3/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,20,21,22)
InChIKeyHSXZRDUJBMBSIO-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.02
Rot. Bonds7

About 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112897622) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID112897622
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccnc(Nc2ccccc2OC(C)C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S/c1-4-23(15-10-12-27(24,25)13-15)18-9-11-20-19(22-18)21-16-7-5-6-8-17(16)26-14(2)3/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,20,21,22)
InChIKeyHSXZRDUJBMBSIO-UHFFFAOYSA-N
XLogP3.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897601
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112883718
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
4-N-ethyl-4-N-phenyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112902915
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112897567
3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112897642
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (CID 112897622) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is CCN(c1ccnc(Nc2ccccc2OC(C)C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is HSXZRDUJBMBSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-4-23(15-10-12-27(24,25)13-15)18-9-11-20-19(22-18)21-16-7-5-6-8-17(16)26-14(2)3/h5-9,11,14-15H,4,10,12-13H2,1-3H3,(H,20,21,22).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 390.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112897622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).