1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone

C23H32N4O — CID 29068223

IUPAC1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN[C@H](C)c2cnc(N(C)C3CCCCC3)nc2C)c1
InChIInChI=1S/C23H32N4O/c1-16(24-14-19-9-8-10-20(13-19)18(3)28)22-15-25-23(26-17(22)2)27(4)21-11-6-5-7-12-21/h8-10,13,15-16,21,24H,5-7,11-12,14H2,1-4H3/t16-/m1/s1
InChIKeyZJYTWNRBIXYGQU-MRXNPFEDSA-N
MW380.54 g/mol
LogP4.61
Rot. Bonds7

About 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone

1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone (PubChem CID 29068223) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone
PubChem CID29068223
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN[C@H](C)c2cnc(N(C)C3CCCCC3)nc2C)c1
InChIInChI=1S/C23H32N4O/c1-16(24-14-19-9-8-10-20(13-19)18(3)28)22-15-25-23(26-17(22)2)27(4)21-11-6-5-7-12-21/h8-10,13,15-16,21,24H,5-7,11-12,14H2,1-4H3/t16-/m1/s1
InChIKeyZJYTWNRBIXYGQU-MRXNPFEDSA-N
XLogP4.61
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone (CID 29068223) is 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CN[C@H](C)c2cnc(N(C)C3CCCCC3)nc2C)c1.
What is the InChIKey of 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone?
The InChIKey is ZJYTWNRBIXYGQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32N4O/c1-16(24-14-19-9-8-10-20(13-19)18(3)28)22-15-25-23(26-17(22)2)27(4)21-11-6-5-7-12-21/h8-10,13,15-16,21,24H,5-7,11-12,14H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone?
1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone has a molecular weight of 380.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 29068223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).