1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen

C24H36N6O2 — CID 163291094

IUPAC1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen
SMILESCCC[C@H](Nc1cc(C)nc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H30N6O2.3H2/c1-5-8-19(18-9-7-12-25-15-18)28-22-13-16(3)27-23(30-22)17-10-11-20(21(14-17)32-4)29-24(31)26-6-2;;;/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30);3*1H/t19-;;;/m0.../s1
InChIKeySTRNVPUSPGTSGE-VLEZWVESSA-N
MW440.59 g/mol
LogP5.69
Rot. Bonds9

About 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen

1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen (PubChem CID 163291094) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen
PubChem CID163291094
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen
SMILESCCC[C@H](Nc1cc(C)nc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H30N6O2.3H2/c1-5-8-19(18-9-7-12-25-15-18)28-22-13-16(3)27-23(30-22)17-10-11-20(21(14-17)32-4)29-24(31)26-6-2;;;/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30);3*1H/t19-;;;/m0.../s1
InChIKeySTRNVPUSPGTSGE-VLEZWVESSA-N
XLogP5.69
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1R)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
CID 122172982
1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylpropyl]amino]pyrazin-2-yl]phenyl]urea;methane
CID 159545880
1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
CID 11352655
1-ethyl-3-[2-ethyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea;methane
CID 159365500
1-ethyl-3-[2-methoxy-4-[6-[(4R)-4-phenylheptyl]pyrazin-2-yl]phenyl]urea
CID 143056501
N-[2-methoxy-4-[3-methoxy-4-(pyridine-3-carbonylamino)phenyl]phenyl]pyridine-3-carboxamide
CID 2852997
acetaldehyde;6-[(3-methoxy-4-methylphenyl)methyl]-N-(1-pyridin-3-ylbutyl)pyrimidin-4-amine;N-methylethanamine
CID 143056479
N-(5-aminopentyl)-2-methyl-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]benzamide
CID 11316795
N-cyclopropyl-4-methoxy-3-[[(1S)-1-pyridin-3-ylpropyl]carbamoylamino]benzamide
CID 125156563
1-[4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]pentan-2-one
CID 58496576
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
(2S)-2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]-3-phenylpropanamide
CID 50977879

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen?
The IUPAC name of 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen (CID 163291094) is 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen.
What is the SMILES notation for 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen?
The canonical SMILES for 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen is CCC[C@H](Nc1cc(C)nc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1.[H][H].[H][H].[H][H].
What is the InChIKey of 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen?
The InChIKey is STRNVPUSPGTSGE-VLEZWVESSA-N. The full InChI is InChI=1S/C24H30N6O2.3H2/c1-5-8-19(18-9-7-12-25-15-18)28-22-13-16(3)27-23(30-22)17-10-11-20(21(14-17)32-4)29-24(31)26-6-2;;;/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30);3*1H/t19-;;;/m0.../s1.
What are the key properties of 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen?
1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen has a molecular weight of 440.59 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-methoxy-4-[4-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea;molecular hydrogen is sourced from PubChem (CID 163291094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).