[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid

C17H17N4O6PS — CID 58528871

IUPAC[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
SMILESCC(C)Oc1cc(Oc2ncc(P(=O)(O)O)cn2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C17H17N4O6PS/c1-10(2)26-12-5-11(15(22)21-17-18-3-4-29-17)6-13(7-12)27-16-19-8-14(9-20-16)28(23,24)25/h3-10H,1-2H3,(H,18,21,22)(H2,23,24,25)
InChIKeyNYIZCCHKGWRBOM-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.57
Rot. Bonds7

About [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid

[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid (PubChem CID 58528871) has the molecular formula C17H17N4O6PS and a molecular weight of 436.39 g/mol. Its IUPAC name is [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
PubChem CID58528871
Molecular FormulaC17H17N4O6PS
Molecular Weight436.39 g/mol
Exact Mass436.06
IUPAC Name[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
SMILESCC(C)Oc1cc(Oc2ncc(P(=O)(O)O)cn2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C17H17N4O6PS/c1-10(2)26-12-5-11(15(22)21-17-18-3-4-29-17)6-13(7-12)27-16-19-8-14(9-20-16)28(23,24)25/h3-10H,1-2H3,(H,18,21,22)(H2,23,24,25)
InChIKeyNYIZCCHKGWRBOM-UHFFFAOYSA-N
XLogP2.57
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
CID 58529028
4-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 762358
propan-2-yl (2S)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]propanoate
CID 58528848
3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
3-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11190565
[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid
CID 58528876
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11363946
3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 143092333
3-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 59736078
3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 58528874
3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935390

Frequently Asked Questions

What is the IUPAC name of [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid?
The IUPAC name of [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid (CID 58528871) is [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid.
What is the SMILES notation for [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid?
The canonical SMILES for [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid is CC(C)Oc1cc(Oc2ncc(P(=O)(O)O)cn2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid?
The InChIKey is NYIZCCHKGWRBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N4O6PS/c1-10(2)26-12-5-11(15(22)21-17-18-3-4-29-17)6-13(7-12)27-16-19-8-14(9-20-16)28(23,24)25/h3-10H,1-2H3,(H,18,21,22)(H2,23,24,25).
What are the key properties of [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid?
[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid has a molecular weight of 436.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid is sourced from PubChem (CID 58528871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).