4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

C21H25N3O2 — CID 118468065

IUPAC4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1cccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)n1
InChIInChI=1S/C21H25N3O2/c1-13-4-3-5-20(23-13)18-10-16(18)12-26-21-19(11-22-14(2)24-21)15-6-8-17(25)9-7-15/h3-5,11,15-16,18H,6-10,12H2,1-2H3/t16-,18+/m1/s1
InChIKeyNTLVCGQTXKYKPF-AEFFLSMTSA-N
MW351.45 g/mol
LogP3.90
Rot. Bonds5

About 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (PubChem CID 118468065) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
PubChem CID118468065
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1cccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)n1
InChIInChI=1S/C21H25N3O2/c1-13-4-3-5-20(23-13)18-10-16(18)12-26-21-19(11-22-14(2)24-21)15-6-8-17(25)9-7-15/h3-5,11,15-16,18H,6-10,12H2,1-2H3/t16-,18+/m1/s1
InChIKeyNTLVCGQTXKYKPF-AEFFLSMTSA-N
XLogP3.90
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (CID 118468065) is 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is Cc1cccc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)n1.
What is the InChIKey of 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is NTLVCGQTXKYKPF-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-4-3-5-20(23-13)18-10-16(18)12-26-21-19(11-22-14(2)24-21)15-6-8-17(25)9-7-15/h3-5,11,15-16,18H,6-10,12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[(1S,2S)-2-(6-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 118468065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).