[[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate

C27H34N6O5S — CID 165172018

IUPAC[[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate
SMILESCCCCCC(=O)OCOC(=O)N(Cc1nnc(C)s1)c1cc(OC[C@H]2C[C@@H]2c2ccc(C)cn2)nc(C)n1
InChIInChI=1S/C27H34N6O5S/c1-5-6-7-8-26(34)37-16-38-27(35)33(14-25-32-31-19(4)39-25)23-12-24(30-18(3)29-23)36-15-20-11-21(20)22-10-9-17(2)13-28-22/h9-10,12-13,20-21H,5-8,11,14-16H2,1-4H3/t20-,21+/m1/s1
InChIKeyAWQLOSXZKXBYHY-RTWAWAEBSA-N
MW554.67 g/mol
LogP5.06
Rot. Bonds13

About [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate

[[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate (PubChem CID 165172018) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate.

Molecular Properties

Compound Name[[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate
PubChem CID165172018
Molecular FormulaC27H34N6O5S
Molecular Weight554.67 g/mol
Exact Mass554.23
IUPAC Name[[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate
SMILESCCCCCC(=O)OCOC(=O)N(Cc1nnc(C)s1)c1cc(OC[C@H]2C[C@@H]2c2ccc(C)cn2)nc(C)n1
InChIInChI=1S/C27H34N6O5S/c1-5-6-7-8-26(34)37-16-38-27(35)33(14-25-32-31-19(4)39-25)23-12-24(30-18(3)29-23)36-15-20-11-21(20)22-10-9-17(2)13-28-22/h9-10,12-13,20-21H,5-8,11,14-16H2,1-4H3/t20-,21+/m1/s1
InChIKeyAWQLOSXZKXBYHY-RTWAWAEBSA-N
XLogP5.06
TPSA129.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate?
The IUPAC name of [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate (CID 165172018) is [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate.
What is the SMILES notation for [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate?
The canonical SMILES for [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate is CCCCCC(=O)OCOC(=O)N(Cc1nnc(C)s1)c1cc(OC[C@H]2C[C@@H]2c2ccc(C)cn2)nc(C)n1.
What is the InChIKey of [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate?
The InChIKey is AWQLOSXZKXBYHY-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-5-6-7-8-26(34)37-16-38-27(35)33(14-25-32-31-19(4)39-25)23-12-24(30-18(3)29-23)36-15-20-11-21(20)22-10-9-17(2)13-28-22/h9-10,12-13,20-21H,5-8,11,14-16H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate?
[[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate has a molecular weight of 554.67 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-yl]-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl]oxymethyl hexanoate is sourced from PubChem (CID 165172018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).