ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate

C24H31N3O4 — CID 90182202

IUPACethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)CC1
InChIInChI=1S/C24H31N3O4/c1-4-30-24(28)17-7-5-16(6-8-17)21-13-25-15(2)27-23(21)31-14-18-11-20(18)22-10-9-19(29-3)12-26-22/h9-10,12-13,16-18,20H,4-8,11,14H2,1-3H3/t16?,17?,18-,20+/m1/s1
InChIKeyYNQJWPBNSSSDNO-ZZVGESKWSA-N
MW425.53 g/mol
LogP4.21
Rot. Bonds8

About ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate

ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 90182202) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate
PubChem CID90182202
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)CC1
InChIInChI=1S/C24H31N3O4/c1-4-30-24(28)17-7-5-16(6-8-17)21-13-25-15(2)27-23(21)31-14-18-11-20(18)22-10-9-19(29-3)12-26-22/h9-10,12-13,16-18,20H,4-8,11,14H2,1-3H3/t16?,17?,18-,20+/m1/s1
InChIKeyYNQJWPBNSSSDNO-ZZVGESKWSA-N
XLogP4.21
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate (CID 90182202) is ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)CC1.
What is the InChIKey of ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate?
The InChIKey is YNQJWPBNSSSDNO-ZZVGESKWSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-30-24(28)17-7-5-16(6-8-17)21-13-25-15(2)27-23(21)31-14-18-11-20(18)22-10-9-19(29-3)12-26-22/h9-10,12-13,16-18,20H,4-8,11,14H2,1-3H3/t16?,17?,18-,20+/m1/s1.
What are the key properties of ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate?
ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 90182202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).