1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea

C14H20F3N5O — CID 164633625

IUPAC1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
SMILESC[C@@H](CNC(=O)NCc1nccc(C(F)(F)F)n1)N(C)C1CC1
InChIInChI=1S/C14H20F3N5O/c1-9(22(2)10-3-4-10)7-19-13(23)20-8-12-18-6-5-11(21-12)14(15,16)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,19,20,23)/t9-/m0/s1
InChIKeyDXAKPBRWLPHGGD-VIFPVBQESA-N
MW331.34 g/mol
LogP1.78
Rot. Bonds6

About 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea

1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea (PubChem CID 164633625) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
PubChem CID164633625
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
SMILESC[C@@H](CNC(=O)NCc1nccc(C(F)(F)F)n1)N(C)C1CC1
InChIInChI=1S/C14H20F3N5O/c1-9(22(2)10-3-4-10)7-19-13(23)20-8-12-18-6-5-11(21-12)14(15,16)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,19,20,23)/t9-/m0/s1
InChIKeyDXAKPBRWLPHGGD-VIFPVBQESA-N
XLogP1.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 2778334
2-N,4-N-bis[(1R)-1-cyclopropylethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
CID 117817172
6-[2-(trifluoromethyl)pyrimidin-4-yl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 117817545
2-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,5-triazine-2,4-diamine
CID 117817569
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
CID 117870427
1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 2782067
N-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 2796113
(4-(Difluoromethyl)pyrimidin-2-yl)methanamine hydrochloride
CID 119031436
2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine dihydrochloride
CID 138040796
N-tert-butyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 2796053
1-Cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810981
3-ethoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide
CID 72006787

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
The IUPAC name of 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea (CID 164633625) is 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea is C[C@@H](CNC(=O)NCc1nccc(C(F)(F)F)n1)N(C)C1CC1.
What is the InChIKey of 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
The InChIKey is DXAKPBRWLPHGGD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20F3N5O/c1-9(22(2)10-3-4-10)7-19-13(23)20-8-12-18-6-5-11(21-12)14(15,16)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,19,20,23)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea has a molecular weight of 331.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]urea is sourced from PubChem (CID 164633625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).