1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea

C16H25ClN4O3 — CID 139356140

IUPAC1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea
SMILESCC(C)(C)OC(O)N[C@H]1CC[C@@H](NC(=O)Nc2ccnc(Cl)c2)C1
InChIInChI=1S/C16H25ClN4O3/c1-16(2,3)24-15(23)21-11-5-4-10(8-11)19-14(22)20-12-6-7-18-13(17)9-12/h6-7,9-11,15,21,23H,4-5,8H2,1-3H3,(H2,18,19,20,22)/t10-,11+,15?/m1/s1
InChIKeySDYJGLNELTVTAS-SPJRPDJQSA-N
MW356.85 g/mol
LogP2.46
Rot. Bonds5

About 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea

1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea (PubChem CID 139356140) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea
PubChem CID139356140
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea
SMILESCC(C)(C)OC(O)N[C@H]1CC[C@@H](NC(=O)Nc2ccnc(Cl)c2)C1
InChIInChI=1S/C16H25ClN4O3/c1-16(2,3)24-15(23)21-11-5-4-10(8-11)19-14(22)20-12-6-7-18-13(17)9-12/h6-7,9-11,15,21,23H,4-5,8H2,1-3H3,(H2,18,19,20,22)/t10-,11+,15?/m1/s1
InChIKeySDYJGLNELTVTAS-SPJRPDJQSA-N
XLogP2.46
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-3-cyclobutylurea
CID 14625236
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
tert-butyl N-[4-[[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 143565004
1-(2-chloro-4-pyridinyl)-3-(3,4,5-trifluorophenyl)urea
CID 150183067
4-[(2-methyl-4-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088413
ethyl 2-[(2-chloro-4-pyridinyl)carbamoylamino]acetate
CID 134101188
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamoylamino]cyclohexyl]urea
CID 11026212
1-(2-bromo-4-pyridinyl)-3-cyclobutylurea
CID 130682535
1-(2-chloro-4-pyridinyl)-3-(3-methoxyphenyl)urea
CID 86001834
N,N'-bis(2-chloro-4-pyridinyl)propanediamide
CID 86045636
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
1-(2-chloro-4-pyridinyl)-3-(2-methylbutyl)urea
CID 14625252

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea (CID 139356140) is 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea is CC(C)(C)OC(O)N[C@H]1CC[C@@H](NC(=O)Nc2ccnc(Cl)c2)C1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea?
The InChIKey is SDYJGLNELTVTAS-SPJRPDJQSA-N. The full InChI is InChI=1S/C16H25ClN4O3/c1-16(2,3)24-15(23)21-11-5-4-10(8-11)19-14(22)20-12-6-7-18-13(17)9-12/h6-7,9-11,15,21,23H,4-5,8H2,1-3H3,(H2,18,19,20,22)/t10-,11+,15?/m1/s1.
What are the key properties of 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea?
1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea has a molecular weight of 356.85 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-3-[(1R,3S)-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclopentyl]urea is sourced from PubChem (CID 139356140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).