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

C23H28N6O2 — CID 11223897

IUPAC1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
SMILESCCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)ncn1)c1cccnc1
InChIInChI=1S/C23H28N6O2/c1-4-7-18(17-8-6-11-24-14-17)28-22-13-20(26-15-27-22)16-9-10-19(21(12-16)31-3)29-23(30)25-5-2/h6,8-15,18H,4-5,7H2,1-3H3,(H2,25,29,30)(H,26,27,28)/t18-/m0/s1
InChIKeyQAOYBJBUNYNPPI-SFHVURJKSA-N
MW420.52 g/mol
LogP4.64
Rot. Bonds9

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

1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea (PubChem CID 11223897) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
PubChem CID11223897
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
SMILESCCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)ncn1)c1cccnc1
InChIInChI=1S/C23H28N6O2/c1-4-7-18(17-8-6-11-24-14-17)28-22-13-20(26-15-27-22)16-9-10-19(21(12-16)31-3)29-23(30)25-5-2/h6,8-15,18H,4-5,7H2,1-3H3,(H2,25,29,30)(H,26,27,28)/t18-/m0/s1
InChIKeyQAOYBJBUNYNPPI-SFHVURJKSA-N
XLogP4.64
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea (CID 11223897) is 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea is CCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)ncn1)c1cccnc1.
What is the InChIKey of 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
The InChIKey is QAOYBJBUNYNPPI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-4-7-18(17-8-6-11-24-14-17)28-22-13-20(26-15-27-22)16-9-10-19(21(12-16)31-3)29-23(30)25-5-2/h6,8-15,18H,4-5,7H2,1-3H3,(H2,25,29,30)(H,26,27,28)/t18-/m0/s1.
What are the key properties of 1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea has a molecular weight of 420.52 g/mol, XLogP of 4.64, 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-[6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 11223897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).