N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine

C12H21N5O2S — CID 80947458

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
SMILESCCCc1nc(NN)cc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N5O2S/c1-2-3-10-15-11(6-12(16-10)17-13)14-7-9-4-5-20(18,19)8-9/h6,9H,2-5,7-8,13H2,1H3,(H2,14,15,16,17)
InChIKeyWYHKLPLNIOLMLX-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.56
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine (PubChem CID 80947458) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
PubChem CID80947458
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
SMILESCCCc1nc(NN)cc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N5O2S/c1-2-3-10-15-11(6-12(16-10)17-13)14-7-9-4-5-20(18,19)8-9/h6,9H,2-5,7-8,13H2,1H3,(H2,14,15,16,17)
InChIKeyWYHKLPLNIOLMLX-UHFFFAOYSA-N
XLogP0.56
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
N-(cyclopentylmethyl)-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947878
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
CID 97202528
2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
CID 72905847
6-hydrazinyl-2-propyl-N-(thiolan-2-ylmethyl)pyrimidin-4-amine
CID 80946656
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
CID 133367935
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80907896
6-hydrazinyl-N-[(1-methylpiperidin-2-yl)methyl]-2-propylpyrimidin-4-amine
CID 80947634
6-N-methyl-4-N-[(4-methylcyclohexyl)methyl]-2-propylpyrimidine-4,6-diamine
CID 80950301
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine (CID 80947458) is N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine is CCCc1nc(NN)cc(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine?
The InChIKey is WYHKLPLNIOLMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-2-3-10-15-11(6-12(16-10)17-13)14-7-9-4-5-20(18,19)8-9/h6,9H,2-5,7-8,13H2,1H3,(H2,14,15,16,17).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine has a molecular weight of 299.40 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine is sourced from PubChem (CID 80947458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).