methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate

C20H22N4O3 — CID 24959893

IUPACmethyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccnc(NC3CCC(O)CC3)n2)c2ccccc12
InChIInChI=1S/C20H22N4O3/c1-27-19(26)16-12-24(17-5-3-2-4-15(16)17)18-10-11-21-20(23-18)22-13-6-8-14(25)9-7-13/h2-5,10-14,25H,6-9H2,1H3,(H,21,22,23)
InChIKeyFVHLTDZOOVLMHY-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.92
Rot. Bonds4

About methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate

methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate (PubChem CID 24959893) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
PubChem CID24959893
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2ccnc(NC3CCC(O)CC3)n2)c2ccccc12
InChIInChI=1S/C20H22N4O3/c1-27-19(26)16-12-24(17-5-3-2-4-15(16)17)18-10-11-21-20(23-18)22-13-6-8-14(25)9-7-13/h2-5,10-14,25H,6-9H2,1H3,(H,21,22,23)
InChIKeyFVHLTDZOOVLMHY-UHFFFAOYSA-N
XLogP2.92
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate (CID 24959893) is methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate is COC(=O)c1cn(-c2ccnc(NC3CCC(O)CC3)n2)c2ccccc12.
What is the InChIKey of methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate?
The InChIKey is FVHLTDZOOVLMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-19(26)16-12-24(17-5-3-2-4-15(16)17)18-10-11-21-20(23-18)22-13-6-8-14(25)9-7-13/h2-5,10-14,25H,6-9H2,1H3,(H,21,22,23).
What are the key properties of methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate?
methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate is sourced from PubChem (CID 24959893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).