2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine

C14H24N4O2S — CID 112883718

IUPAC2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nccc(N(CC)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H24N4O2S/c1-4-11(3)16-14-15-8-6-13(17-14)18(5-2)12-7-9-21(19,20)10-12/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,15,16,17)
InChIKeyZPPVOGCWKZHUSB-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.70
Rot. Bonds6

About 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine

2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 112883718) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
PubChem CID112883718
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nccc(N(CC)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H24N4O2S/c1-4-11(3)16-14-15-8-6-13(17-14)18(5-2)12-7-9-21(19,20)10-12/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,15,16,17)
InChIKeyZPPVOGCWKZHUSB-UHFFFAOYSA-N
XLogP1.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112897622
2-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897606
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112897567
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
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-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112897660

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine (CID 112883718) is 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine is CCC(C)Nc1nccc(N(CC)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is ZPPVOGCWKZHUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-11(3)16-14-15-8-6-13(17-14)18(5-2)12-7-9-21(19,20)10-12/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,15,16,17).
What are the key properties of 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine?
2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine has a molecular weight of 312.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112883718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).