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

C19H26N4O2S — CID 112897567

IUPAC4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccnc(NCCCc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S/c1-2-23(17-11-14-26(24,25)15-17)18-10-13-21-19(22-18)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,13,17H,2,6,9,11-12,14-15H2,1H3,(H,20,21,22)
InChIKeyZGQSVMASEQKRTB-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.53
Rot. Bonds8

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

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 112897567) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID112897567
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCCN(c1ccnc(NCCCc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O2S/c1-2-23(17-11-14-26(24,25)15-17)18-10-13-21-19(22-18)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,13,17H,2,6,9,11-12,14-15H2,1H3,(H,20,21,22)
InChIKeyZGQSVMASEQKRTB-UHFFFAOYSA-N
XLogP2.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112923037
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882155
2-N-(2-tert-butylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897601
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-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109173399
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-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112923041

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (CID 112897567) is 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is CCN(c1ccnc(NCCCc2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is ZGQSVMASEQKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-2-23(17-11-14-26(24,25)15-17)18-10-13-21-19(22-18)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,13,17H,2,6,9,11-12,14-15H2,1H3,(H,20,21,22).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine has a molecular weight of 374.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112897567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).