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

C13H20ClN5O — CID 80850647

IUPAC4-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
SMILESCNc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C13H20ClN5O/c1-15-13-17-6-11(14)12(18-13)16-5-10-7-19-4-2-3-9(19)8-20-10/h6,9-10H,2-5,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyKOKBUGZCVQRZHS-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.45
Rot. Bonds4

About 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

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 (PubChem CID 80850647) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID80850647
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name4-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
SMILESCNc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C13H20ClN5O/c1-15-13-17-6-11(14)12(18-13)16-5-10-7-19-4-2-3-9(19)8-20-10/h6,9-10H,2-5,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyKOKBUGZCVQRZHS-UHFFFAOYSA-N
XLogP1.45
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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)-4,6-dimethylpyrimidin-2-amine
CID 79071229
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)-4,6-dimethoxypyrimidin-2-amine
CID 115355198
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)-5-methyl-3-nitropyridin-2-amine
CID 79035479
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-1-propylpyrazin-2-one
CID 79082149
5-chloro-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80789803
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1ncc(Cl)c(NCC2CN3CCCC3CO2)n1.
What is the InChIKey of 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?
The InChIKey is KOKBUGZCVQRZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-15-13-17-6-11(14)12(18-13)16-5-10-7-19-4-2-3-9(19)8-20-10/h6,9-10H,2-5,7-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 297.79 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 80850647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).