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

C22H28N4O3 — CID 90182144

IUPAC4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(C(N)=O)CC2)nc1
InChIInChI=1S/C22H28N4O3/c1-13-24-11-19(14-3-5-15(6-4-14)21(23)27)22(26-13)29-12-16-9-18(16)20-8-7-17(28-2)10-25-20/h7-8,10-11,14-16,18H,3-6,9,12H2,1-2H3,(H2,23,27)/t14?,15?,16-,18+/m1/s1
InChIKeyKRFGNNDXTRBGIF-IOTAOYMUSA-N
MW396.49 g/mol
LogP3.13
Rot. Bonds7

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

4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide (PubChem CID 90182144) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide
PubChem CID90182144
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(C(N)=O)CC2)nc1
InChIInChI=1S/C22H28N4O3/c1-13-24-11-19(14-3-5-15(6-4-14)21(23)27)22(26-13)29-12-16-9-18(16)20-8-7-17(28-2)10-25-20/h7-8,10-11,14-16,18H,3-6,9,12H2,1-2H3,(H2,23,27)/t14?,15?,16-,18+/m1/s1
InChIKeyKRFGNNDXTRBGIF-IOTAOYMUSA-N
XLogP3.13
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide (CID 90182144) is 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(C(N)=O)CC2)nc1.
What is the InChIKey of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?
The InChIKey is KRFGNNDXTRBGIF-IOTAOYMUSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13-24-11-19(14-3-5-15(6-4-14)21(23)27)22(26-13)29-12-16-9-18(16)20-8-7-17(28-2)10-25-20/h7-8,10-11,14-16,18H,3-6,9,12H2,1-2H3,(H2,23,27)/t14?,15?,16-,18+/m1/s1.
What are the key properties of 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide?
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90182144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).