[4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate

C10H15N4O3S- — CID 138692561

IUPAC[4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate
SMILESCC(C)(C)Nc1nc(CS(=O)[O-])ncc1C(N)=O
InChIInChI=1S/C10H16N4O3S/c1-10(2,3)14-9-6(8(11)15)4-12-7(13-9)5-18(16)17/h4H,5H2,1-3H3,(H2,11,15)(H,16,17)(H,12,13,14)/p-1
InChIKeyQEUTZRQBNZKHPH-UHFFFAOYSA-M
MW271.32 g/mol
LogP0.17
Rot. Bonds4

About [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate

[4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate (PubChem CID 138692561) has the molecular formula C10H15N4O3S- and a molecular weight of 271.32 g/mol. Its IUPAC name is [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate
PubChem CID138692561
Molecular FormulaC10H15N4O3S-
Molecular Weight271.32 g/mol
Exact Mass271.09
IUPAC Name[4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate
SMILESCC(C)(C)Nc1nc(CS(=O)[O-])ncc1C(N)=O
InChIInChI=1S/C10H16N4O3S/c1-10(2,3)14-9-6(8(11)15)4-12-7(13-9)5-18(16)17/h4H,5H2,1-3H3,(H2,11,15)(H,16,17)(H,12,13,14)/p-1
InChIKeyQEUTZRQBNZKHPH-UHFFFAOYSA-M
XLogP0.17
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)-4-[(S)-methylsulfinyl]pyrimidine-5-carboxamide
CID 129387444
[5-carbamoyl-4-[[(1S,2S)-2-hydroxycyclopentyl]amino]pyrimidin-2-yl]methanesulfinic acid
CID 138692577
(5-methylpyrimidin-2-yl)methanesulfinate
CID 174570493
2-(tert-butylamino)-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carboxamide
CID 71237164
4-[(3-ethyl-2-methylpentan-3-yl)amino]-2-(methylamino)pyrimidine-5-carboxamide
CID 139517312
4-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 142718127
2-chloro-4-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628333
2-[(4-hydroxycyclohexyl)amino]-4-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 71237270
4-(3,3-dimethylbutan-2-ylamino)-2-(methylamino)pyrimidine-5-carboxamide
CID 58008559
4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide
CID 150669993
2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 140838113
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate?
The IUPAC name of [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate (CID 138692561) is [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate is CC(C)(C)Nc1nc(CS(=O)[O-])ncc1C(N)=O.
What is the InChIKey of [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate?
The InChIKey is QEUTZRQBNZKHPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N4O3S/c1-10(2,3)14-9-6(8(11)15)4-12-7(13-9)5-18(16)17/h4H,5H2,1-3H3,(H2,11,15)(H,16,17)(H,12,13,14)/p-1.
What are the key properties of [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate?
[4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate has a molecular weight of 271.32 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tert-butylamino)-5-carbamoylpyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 138692561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).