[2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate

C18H18FN6O3S2- — CID 90979118

IUPAC[2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate
SMILESCN(C)c1ncc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C18H19FN6O3S2/c1-25(2)16-20-8-12(9-21-16)15(30(27)28)14-10-29-18(23-14)24-17(26)22-7-11-4-3-5-13(19)6-11/h3-6,8-10,15H,7H2,1-2H3,(H,27,28)(H2,22,23,24,26)/p-1
InChIKeyKNNVRURGIIIALF-UHFFFAOYSA-M
MW449.51 g/mol
LogP2.43
Rot. Bonds7

About [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate

[2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate (PubChem CID 90979118) has the molecular formula C18H18FN6O3S2- and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate.

Molecular Properties

Compound Name[2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate
PubChem CID90979118
Molecular FormulaC18H18FN6O3S2-
Molecular Weight449.51 g/mol
Exact Mass449.09
IUPAC Name[2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate
SMILESCN(C)c1ncc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C18H19FN6O3S2/c1-25(2)16-20-8-12(9-21-16)15(30(27)28)14-10-29-18(23-14)24-17(26)22-7-11-4-3-5-13(19)6-11/h3-6,8-10,15H,7H2,1-2H3,(H,27,28)(H2,22,23,24,26)/p-1
InChIKeyKNNVRURGIIIALF-UHFFFAOYSA-M
XLogP2.43
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CDK Inhibitor, 6
CID 11595939
N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
CDK Inhibitor, 7
CID 11682552
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
(3-Aminomethyl-phenyl)-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-yl]-amine
CID 10042059
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
(3-Aminomethyl-phenyl)-[4-(2-ethylamino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-amine
CID 11724828
N-{4-[2-(2-pyrimidinylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 972289
N'-(4-phenyl-1,3-thiazol-2-yl)-N-(pyridin-3-ylmethyl)oxamide
CID 1963296
1-Phenethyl-3-[4-(4-pyridyl)thiazol-2-yl]urea
CID 482056

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate?
The IUPAC name of [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate (CID 90979118) is [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate.
What is the SMILES notation for [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate?
The canonical SMILES for [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate is CN(C)c1ncc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1.
What is the InChIKey of [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate?
The InChIKey is KNNVRURGIIIALF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19FN6O3S2/c1-25(2)16-20-8-12(9-21-16)15(30(27)28)14-10-29-18(23-14)24-17(26)22-7-11-4-3-5-13(19)6-11/h3-6,8-10,15H,7H2,1-2H3,(H,27,28)(H2,22,23,24,26)/p-1.
What are the key properties of [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate?
[2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate has a molecular weight of 449.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)pyrimidin-5-yl]-[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methanesulfinate is sourced from PubChem (CID 90979118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).