4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

C24H25N3O2 — CID 90182253

IUPAC4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1ncc(C2CCC(=O)CC2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C24H25N3O2/c1-15-25-13-21(16-6-9-19(28)10-7-16)24(26-15)29-14-18-12-20(18)23-11-8-17-4-2-3-5-22(17)27-23/h2-5,8,11,13,16,18,20H,6-7,9-10,12,14H2,1H3/t18-,20+/m1/s1
InChIKeyJNGDLFPIXBYJMQ-QUCCMNQESA-N
MW387.48 g/mol
LogP4.74
Rot. Bonds5

About 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (PubChem CID 90182253) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
PubChem CID90182253
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1ncc(C2CCC(=O)CC2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C24H25N3O2/c1-15-25-13-21(16-6-9-19(28)10-7-16)24(26-15)29-14-18-12-20(18)23-11-8-17-4-2-3-5-22(17)27-23/h2-5,8,11,13,16,18,20H,6-7,9-10,12,14H2,1H3/t18-,20+/m1/s1
InChIKeyJNGDLFPIXBYJMQ-QUCCMNQESA-N
XLogP4.74
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.74
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-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (CID 90182253) is 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is Cc1ncc(C2CCC(=O)CC2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1.
What is the InChIKey of 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is JNGDLFPIXBYJMQ-QUCCMNQESA-N. The full InChI is InChI=1S/C24H25N3O2/c1-15-25-13-21(16-6-9-19(28)10-7-16)24(26-15)29-14-18-12-20(18)23-11-8-17-4-2-3-5-22(17)27-23/h2-5,8,11,13,16,18,20H,6-7,9-10,12,14H2,1H3/t18-,20+/m1/s1.
What are the key properties of 4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
4-[2-methyl-4-[[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 387.48 g/mol, XLogP of 4.74, 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-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 90182253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).