[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid

C12H16ClIN4O2 — CID 138556745

IUPAC[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1(Nc2nc(Cl)ncc2I)CCCCC1
InChIInChI=1S/C12H16ClIN4O2/c13-10-15-6-8(14)9(17-10)18-12(7-16-11(19)20)4-2-1-3-5-12/h6,16H,1-5,7H2,(H,19,20)(H,15,17,18)
InChIKeyWMQDWQHXPPEBML-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.12
Rot. Bonds4

About [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid

[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid (PubChem CID 138556745) has the molecular formula C12H16ClIN4O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid
PubChem CID138556745
Molecular FormulaC12H16ClIN4O2
Molecular Weight410.64 g/mol
Exact Mass410.00
IUPAC Name[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1(Nc2nc(Cl)ncc2I)CCCCC1
InChIInChI=1S/C12H16ClIN4O2/c13-10-15-6-8(14)9(17-10)18-12(7-16-11(19)20)4-2-1-3-5-12/h6,16H,1-5,7H2,(H,19,20)(H,15,17,18)
InChIKeyWMQDWQHXPPEBML-UHFFFAOYSA-N
XLogP3.12
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol
CID 138598108
methyl 2-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]acetate
CID 162360082
tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
CID 86695607
[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 114043278
methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate
CID 159885186
tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 162360184
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 137457172
[1-[(5-iodopyrimidin-2-yl)amino]cyclohexyl]methanol
CID 116648405
[1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol
CID 80832083
[1-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]cyclohexyl]methanol
CID 81035955
1-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 79073024
1-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 79075802

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid?
The IUPAC name of [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid (CID 138556745) is [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid is O=C(O)NCC1(Nc2nc(Cl)ncc2I)CCCCC1.
What is the InChIKey of [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid?
The InChIKey is WMQDWQHXPPEBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClIN4O2/c13-10-15-6-8(14)9(17-10)18-12(7-16-11(19)20)4-2-1-3-5-12/h6,16H,1-5,7H2,(H,19,20)(H,15,17,18).
What are the key properties of [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid?
[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid has a molecular weight of 410.64 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 138556745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).