1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea

C18H24FN5O2 — CID 11501394

IUPAC1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NC(C)C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN5O2/c1-12(2)21-18(25)24(15-7-5-14(19)6-8-15)16-9-10-20-17(23-16)22-13(3)11-26-4/h5-10,12-13H,11H2,1-4H3,(H,21,25)(H,20,22,23)/t13-/m0/s1
InChIKeyXHYKKGPIVLMCJG-ZDUSSCGKSA-N
MW361.42 g/mol
LogP3.32
Rot. Bonds7

About 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea

1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea (PubChem CID 11501394) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
PubChem CID11501394
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
SMILESCOC[C@H](C)Nc1nccc(N(C(=O)NC(C)C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN5O2/c1-12(2)21-18(25)24(15-7-5-14(19)6-8-15)16-9-10-20-17(23-16)22-13(3)11-26-4/h5-10,12-13H,11H2,1-4H3,(H,21,25)(H,20,22,23)/t13-/m0/s1
InChIKeyXHYKKGPIVLMCJG-ZDUSSCGKSA-N
XLogP3.32
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea 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-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea (CID 11501394) is 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea is COC[C@H](C)Nc1nccc(N(C(=O)NC(C)C)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea?
The InChIKey is XHYKKGPIVLMCJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-12(2)21-18(25)24(15-7-5-14(19)6-8-15)16-9-10-20-17(23-16)22-13(3)11-26-4/h5-10,12-13H,11H2,1-4H3,(H,21,25)(H,20,22,23)/t13-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea?
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea has a molecular weight of 361.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 11501394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).