N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide

C12H17ClN4O4 — CID 22160583

IUPACN-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide
SMILESCC1(C)OCC(CONc2nc(Cl)ncc2NC=O)CO1
InChIInChI=1S/C12H17ClN4O4/c1-12(2)19-4-8(5-20-12)6-21-17-10-9(15-7-18)3-14-11(13)16-10/h3,7-8H,4-6H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyWDFAUPONLSLFGJ-UHFFFAOYSA-N
MW316.75 g/mol
LogP1.44
Rot. Bonds6

About N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide

N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide (PubChem CID 22160583) has the molecular formula C12H17ClN4O4 and a molecular weight of 316.75 g/mol. Its IUPAC name is N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide
PubChem CID22160583
Molecular FormulaC12H17ClN4O4
Molecular Weight316.75 g/mol
Exact Mass316.09
IUPAC NameN-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide
SMILESCC1(C)OCC(CONc2nc(Cl)ncc2NC=O)CO1
InChIInChI=1S/C12H17ClN4O4/c1-12(2)19-4-8(5-20-12)6-21-17-10-9(15-7-18)3-14-11(13)16-10/h3,7-8H,4-6H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyWDFAUPONLSLFGJ-UHFFFAOYSA-N
XLogP1.44
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrimidin-4-amine
CID 106196955
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-fluoropyrimidin-4-amine
CID 106196976
5-bromo-2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrimidin-4-amine
CID 106196985
methyl 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]benzoate
CID 69176328
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(3aS,4R,6R,6aR)-4-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 178082143
4,6-dichloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidine;ethane
CID 156832181
2-chloro-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]quinoline
CID 122498211
2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine
CID 89027521
2,2-dimethyl-5-(prop-2-enoxymethyl)-1,3-dioxane
CID 134255054
2-chloropyrimidin-5-amine;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-amine
CID 159220680
3-(2,2-dimethyl-1,3-dioxan-5-yl)propanal
CID 15108805

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide?
The IUPAC name of N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide (CID 22160583) is N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide?
The canonical SMILES for N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide is CC1(C)OCC(CONc2nc(Cl)ncc2NC=O)CO1.
What is the InChIKey of N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide?
The InChIKey is WDFAUPONLSLFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O4/c1-12(2)19-4-8(5-20-12)6-21-17-10-9(15-7-18)3-14-11(13)16-10/h3,7-8H,4-6H2,1-2H3,(H,15,18)(H,14,16,17).
What are the key properties of N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide?
N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide has a molecular weight of 316.75 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxyamino]pyrimidin-5-yl]formamide is sourced from PubChem (CID 22160583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).