N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine

C12H16Cl2N4O — CID 79633146

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine
SMILESClc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C12H16Cl2N4O/c13-10-5-16-12(14)17-11(10)15-4-9-6-18-3-1-2-8(18)7-19-9/h5,8-9H,1-4,6-7H2,(H,15,16,17)
InChIKeyNFCMSHBUAKFOGV-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.06
Rot. Bonds3

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine (PubChem CID 79633146) has the molecular formula C12H16Cl2N4O and a molecular weight of 303.19 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine
PubChem CID79633146
Molecular FormulaC12H16Cl2N4O
Molecular Weight303.19 g/mol
Exact Mass302.07
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine
SMILESClc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C12H16Cl2N4O/c13-10-5-16-12(14)17-11(10)15-4-9-6-18-3-1-2-8(18)7-19-9/h5,8-9H,1-4,6-7H2,(H,15,16,17)
InChIKeyNFCMSHBUAKFOGV-UHFFFAOYSA-N
XLogP2.06
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine with MolForge

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Related Compounds

4-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
CID 80850647
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-methoxypyrimidin-4-amine
CID 80757942
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,5-dichloropyridin-2-amine
CID 79072221
4-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyrimidine-4,5-diamine
CID 79916509
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromopyrimidin-2-amine
CID 78953515
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide
CID 79080061
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
CID 106890562
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 80946821
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid
CID 79082719
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 78986261
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethylpyrimidin-2-amine
CID 79071229
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 114918645

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine (CID 79633146) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine is Clc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine?
The InChIKey is NFCMSHBUAKFOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O/c13-10-5-16-12(14)17-11(10)15-4-9-6-18-3-1-2-8(18)7-19-9/h5,8-9H,1-4,6-7H2,(H,15,16,17).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine has a molecular weight of 303.19 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine is sourced from PubChem (CID 79633146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).