ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate

C14H22N4O2S — CID 83179890

IUPACethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(CCC(N)=S)C(C)C)nc1C
InChIInChI=1S/C14H22N4O2S/c1-5-20-13(19)11-8-16-14(17-10(11)4)18(9(2)3)7-6-12(15)21/h8-9H,5-7H2,1-4H3,(H2,15,21)
InChIKeyOGNJXCQXAOAHBG-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.85
Rot. Bonds7

About ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate (PubChem CID 83179890) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate
PubChem CID83179890
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Nameethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(CCC(N)=S)C(C)C)nc1C
InChIInChI=1S/C14H22N4O2S/c1-5-20-13(19)11-8-16-14(17-10(11)4)18(9(2)3)7-6-12(15)21/h8-9H,5-7H2,1-4H3,(H2,15,21)
InChIKeyOGNJXCQXAOAHBG-UHFFFAOYSA-N
XLogP1.85
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(propan-2-yl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83181140
2-[(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)-(2-methylpropyl)amino]acetic acid
CID 83178261
ethyl 2-[3-hydroxypropyl(methyl)amino]-4-methylpyrimidine-5-carboxylate
CID 114230720
ethyl 2-(1-methoxy-2-methylpropyl)-4-methylpyrimidine-5-carboxylate
CID 102972388
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
ethyl 2-(2-amino-2-oxoethyl)-4-methylpyrimidine-5-carboxylate
CID 102972424
2-[ethyl(1-methoxypropan-2-yl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83182043
ethyl 2-[(1-hydroxycyclopentyl)methyl-methylamino]-4-methylpyrimidine-5-carboxylate
CID 115967591
ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
CID 133203168
ethyl 2-(2-methoxypropyl)-4-methylpyrimidine-5-carboxylate
CID 102972537
ethyl 2-(diethylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate (CID 83179890) is ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(CCC(N)=S)C(C)C)nc1C.
What is the InChIKey of ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is OGNJXCQXAOAHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-5-20-13(19)11-8-16-14(17-10(11)4)18(9(2)3)7-6-12(15)21/h8-9H,5-7H2,1-4H3,(H2,15,21).
What are the key properties of ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 83179890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).