3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea

C19H26FN5O2 — CID 11667933

IUPAC3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCCC(C)NC(=O)N(c1ccc(F)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C19H26FN5O2/c1-5-13(2)23-19(26)25(16-8-6-15(20)7-9-16)17-10-11-21-18(24-17)22-14(3)12-27-4/h6-11,13-14H,5,12H2,1-4H3,(H,23,26)(H,21,22,24)/t13?,14-/m0/s1
InChIKeyRAAUNYYKGQSNKA-KZUDCZAMSA-N
MW375.45 g/mol
LogP3.71
Rot. Bonds8

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

3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (PubChem CID 11667933) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
PubChem CID11667933
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC Name3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
SMILESCCC(C)NC(=O)N(c1ccc(F)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C19H26FN5O2/c1-5-13(2)23-19(26)25(16-8-6-15(20)7-9-16)17-10-11-21-18(24-17)22-14(3)12-27-4/h6-11,13-14H,5,12H2,1-4H3,(H,23,26)(H,21,22,24)/t13?,14-/m0/s1
InChIKeyRAAUNYYKGQSNKA-KZUDCZAMSA-N
XLogP3.71
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The IUPAC name of 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea (CID 11667933) is 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is CCC(C)NC(=O)N(c1ccc(F)cc1)c1ccnc(N[C@@H](C)COC)n1.
What is the InChIKey of 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
The InChIKey is RAAUNYYKGQSNKA-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-5-13(2)23-19(26)25(16-8-6-15(20)7-9-16)17-10-11-21-18(24-17)22-14(3)12-27-4/h6-11,13-14H,5,12H2,1-4H3,(H,23,26)(H,21,22,24)/t13?,14-/m0/s1.
What are the key properties of 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea?
3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea has a molecular weight of 375.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea is sourced from PubChem (CID 11667933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).