[2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium

C21H28ClN6O3+ — CID 142537974

IUPAC[2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium
SMILESCC(C)(C)OC(=O)Nc1ccccc1Nc1nc(Cl)nc(NC2CCCCO2)c1C=[NH2+]
InChIInChI=1S/C21H27ClN6O3/c1-21(2,3)31-20(29)25-15-9-5-4-8-14(15)24-17-13(12-23)18(28-19(22)27-17)26-16-10-6-7-11-30-16/h4-5,8-9,12,16,23H,6-7,10-11H2,1-3H3,(H,25,29)(H2,24,26,27,28)/p+1
InChIKeyURXMKFDVHMCQDF-UHFFFAOYSA-O
MW447.95 g/mol
LogP3.34
Rot. Bonds6

About [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium

[2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium (PubChem CID 142537974) has the molecular formula C21H28ClN6O3+ and a molecular weight of 447.95 g/mol. Its IUPAC name is [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium.

Molecular Properties

Compound Name[2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium
PubChem CID142537974
Molecular FormulaC21H28ClN6O3+
Molecular Weight447.95 g/mol
Exact Mass447.19
IUPAC Name[2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium
SMILESCC(C)(C)OC(=O)Nc1ccccc1Nc1nc(Cl)nc(NC2CCCCO2)c1C=[NH2+]
InChIInChI=1S/C21H27ClN6O3/c1-21(2,3)31-20(29)25-15-9-5-4-8-14(15)24-17-13(12-23)18(28-19(22)27-17)26-16-10-6-7-11-30-16/h4-5,8-9,12,16,23H,6-7,10-11H2,1-3H3,(H,25,29)(H2,24,26,27,28)/p+1
InChIKeyURXMKFDVHMCQDF-UHFFFAOYSA-O
XLogP3.34
TPSA122.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
CID 107240333
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
tert-butyl N-[2-(2-cyclohexylethylamino)phenyl]carbamate
CID 107240302
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
tert-butyl N-[2-(piperidin-4-ylamino)phenyl]carbamate
CID 107240213
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenyl]carbamate
CID 107240161
tert-butyl N-[7-methoxy-1-(oxan-2-yl)indazol-6-yl]carbamate
CID 171597592
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
CID 134843665
tert-butyl N-[2-(thiolan-3-ylamino)phenyl]carbamate
CID 107240241
tert-butyl N-[2-[(2,5-dimethylcyclohexyl)amino]phenyl]carbamate
CID 107240249
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium?
The IUPAC name of [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium (CID 142537974) is [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium.
What is the SMILES notation for [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium?
The canonical SMILES for [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium is CC(C)(C)OC(=O)Nc1ccccc1Nc1nc(Cl)nc(NC2CCCCO2)c1C=[NH2+].
What is the InChIKey of [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium?
The InChIKey is URXMKFDVHMCQDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClN6O3/c1-21(2,3)31-20(29)25-15-9-5-4-8-14(15)24-17-13(12-23)18(28-19(22)27-17)26-16-10-6-7-11-30-16/h4-5,8-9,12,16,23H,6-7,10-11H2,1-3H3,(H,25,29)(H2,24,26,27,28)/p+1.
What are the key properties of [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium?
[2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium has a molecular weight of 447.95 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-6-(oxan-2-ylamino)pyrimidin-5-yl]methylideneazanium is sourced from PubChem (CID 142537974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).