[4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea

C20H26N4O — CID 124725983

IUPAC[4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea
SMILESCc1cccnc1[C@H]1CCC[C@@H](Nc2ccc(CNC(N)=O)cc2)C1
InChIInChI=1S/C20H26N4O/c1-14-4-3-11-22-19(14)16-5-2-6-18(12-16)24-17-9-7-15(8-10-17)13-23-20(21)25/h3-4,7-11,16,18,24H,2,5-6,12-13H2,1H3,(H3,21,23,25)/t16-,18+/m0/s1
InChIKeyBPBBGKWHCAOIHX-FUHWJXTLSA-N
MW338.46 g/mol
LogP3.70
Rot. Bonds5

About [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea

[4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea (PubChem CID 124725983) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea.

Molecular Properties

Compound Name[4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea
PubChem CID124725983
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name[4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea
SMILESCc1cccnc1[C@H]1CCC[C@@H](Nc2ccc(CNC(N)=O)cc2)C1
InChIInChI=1S/C20H26N4O/c1-14-4-3-11-22-19(14)16-5-2-6-18(12-16)24-17-9-7-15(8-10-17)13-23-20(21)25/h3-4,7-11,16,18,24H,2,5-6,12-13H2,1H3,(H3,21,23,25)/t16-,18+/m0/s1
InChIKeyBPBBGKWHCAOIHX-FUHWJXTLSA-N
XLogP3.70
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea?
The IUPAC name of [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea (CID 124725983) is [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea.
What is the SMILES notation for [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea?
The canonical SMILES for [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea is Cc1cccnc1[C@H]1CCC[C@@H](Nc2ccc(CNC(N)=O)cc2)C1.
What is the InChIKey of [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea?
The InChIKey is BPBBGKWHCAOIHX-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-4-3-11-22-19(14)16-5-2-6-18(12-16)24-17-9-7-15(8-10-17)13-23-20(21)25/h3-4,7-11,16,18,24H,2,5-6,12-13H2,1H3,(H3,21,23,25)/t16-,18+/m0/s1.
What are the key properties of [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea?
[4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea has a molecular weight of 338.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,3S)-3-(3-methyl-2-pyridinyl)cyclohexyl]amino]phenyl]methylurea is sourced from PubChem (CID 124725983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).