trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate

C25H36N4O5 — CID 161401837

IUPACtrans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate
SMILESCc1nc(-c2cnn(C)c2CC(=O)OC(C)(C)C)ncc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1
InChIInChI=1S/C25H36N4O5/c1-15(2)32-24(31)17-9-8-10-18(11-17)33-21-14-26-23(28-16(21)3)19-13-27-29(7)20(19)12-22(30)34-25(4,5)6/h13-15,17-18H,8-12H2,1-7H3/t17-,18-/m0/s1
InChIKeyVUIJGBBEKQVFJT-ROUUACIJSA-N
MW472.59 g/mol
LogP3.96
Rot. Bonds7

About trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate

trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate (PubChem CID 161401837) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate
PubChem CID161401837
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nametrans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate
SMILESCc1nc(-c2cnn(C)c2CC(=O)OC(C)(C)C)ncc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1
InChIInChI=1S/C25H36N4O5/c1-15(2)32-24(31)17-9-8-10-18(11-17)33-21-14-26-23(28-16(21)3)19-13-27-29(7)20(19)12-22(30)34-25(4,5)6/h13-15,17-18H,8-12H2,1-7H3/t17-,18-/m0/s1
InChIKeyVUIJGBBEKQVFJT-ROUUACIJSA-N
XLogP3.96
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate (CID 161401837) is trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate is Cc1nc(-c2cnn(C)c2CC(=O)OC(C)(C)C)ncc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1.
What is the InChIKey of trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate?
The InChIKey is VUIJGBBEKQVFJT-ROUUACIJSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-15(2)32-24(31)17-9-8-10-18(11-17)33-21-14-26-23(28-16(21)3)19-13-27-29(7)20(19)12-22(30)34-25(4,5)6/h13-15,17-18H,8-12H2,1-7H3/t17-,18-/m0/s1.
What are the key properties of trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate?
trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,3S)-3-[4-methyl-2-[1-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 161401837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).