5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride

C12H22Cl2N4O — CID 178023964

IUPAC5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride
SMILESCCNc1ncc(/C=C/C[C@H](C)N)c(OC)n1.Cl.Cl
InChIInChI=1S/C12H20N4O.2ClH/c1-4-14-12-15-8-10(11(16-12)17-3)7-5-6-9(2)13;;/h5,7-9H,4,6,13H2,1-3H3,(H,14,15,16);2*1H/b7-5+;;/t9-;;/m0../s1
InChIKeyJHDSPAMBZQAIGS-CZTYMQMGSA-N
MW309.24 g/mol
LogP2.51
Rot. Bonds6

About 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride

5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride (PubChem CID 178023964) has the molecular formula C12H22Cl2N4O and a molecular weight of 309.24 g/mol. Its IUPAC name is 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride
PubChem CID178023964
Molecular FormulaC12H22Cl2N4O
Molecular Weight309.24 g/mol
Exact Mass308.12
IUPAC Name5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride
SMILESCCNc1ncc(/C=C/C[C@H](C)N)c(OC)n1.Cl.Cl
InChIInChI=1S/C12H20N4O.2ClH/c1-4-14-12-15-8-10(11(16-12)17-3)7-5-6-9(2)13;;/h5,7-9H,4,6,13H2,1-3H3,(H,14,15,16);2*1H/b7-5+;;/t9-;;/m0../s1
InChIKeyJHDSPAMBZQAIGS-CZTYMQMGSA-N
XLogP2.51
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-5-(2,4-dimethoxypyrimidin-5-yl)pent-4-en-2-amine
CID 23589029
5-[(E,4S)-4-aminohex-1-enyl]-4-methoxypyrimidin-2-amine
CID 178023722
4-(2,4-dimethoxypyrimidin-5-yl)but-3-ene-1-thiol
CID 170478677
5-bromo-N-ethyl-4-(1-methoxypropan-2-yloxy)pyrimidin-2-amine
CID 80880390
4-(2,4-dimethoxypyrimidin-5-yl)but-3-enamide
CID 170798259
1-N-(5-bromo-4-methoxypyrimidin-2-yl)pentane-1,2-diamine
CID 106999965
5-bromo-N-ethyl-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-amine
CID 80866160
4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
CID 170800036
5-bromo-4-(2,5-dibromo-4-methoxyphenoxy)-N-ethylpyrimidin-2-amine
CID 80881149
5-chloro-N-ethyl-4-(3-methylbutoxy)pyrimidin-2-amine
CID 80858510
3-(2-chloro-4-methoxypyrimidin-5-yl)-N-methylprop-2-en-1-amine
CID 169473569
5-bromo-N-(2-ethoxypropyl)-4-methoxypyrimidin-2-amine
CID 103746057

Frequently Asked Questions

What is the IUPAC name of 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride?
The IUPAC name of 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride (CID 178023964) is 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride is CCNc1ncc(/C=C/C[C@H](C)N)c(OC)n1.Cl.Cl.
What is the InChIKey of 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride?
The InChIKey is JHDSPAMBZQAIGS-CZTYMQMGSA-N. The full InChI is InChI=1S/C12H20N4O.2ClH/c1-4-14-12-15-8-10(11(16-12)17-3)7-5-6-9(2)13;;/h5,7-9H,4,6,13H2,1-3H3,(H,14,15,16);2*1H/b7-5+;;/t9-;;/m0../s1.
What are the key properties of 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride?
5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride has a molecular weight of 309.24 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,4S)-4-aminopent-1-enyl]-N-ethyl-4-methoxypyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 178023964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).