(Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide

C17H27ClN7+ — CID 146758469

IUPAC(Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1nc(N(C)C2CCC3CNCC3C2)[nH+]cc1Cl
InChIInChI=1S/C17H26ClN7/c1-10(19)5-15(20)23-16-14(18)9-22-17(24-16)25(2)13-4-3-11-7-21-8-12(11)6-13/h5,9,11-13,21H,3-4,6-8,19H2,1-2H3,(H2,20,22,23,24)/p+1/b10-5-
InChIKeyROYBQJSTNPSIGS-YHYXMXQVSA-O
MW364.91 g/mol
LogP1.22
Rot. Bonds4

About (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide

(Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide (PubChem CID 146758469) has the molecular formula C17H27ClN7+ and a molecular weight of 364.91 g/mol. Its IUPAC name is (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide
PubChem CID146758469
Molecular FormulaC17H27ClN7+
Molecular Weight364.91 g/mol
Exact Mass364.20
IUPAC Name(Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1nc(N(C)C2CCC3CNCC3C2)[nH+]cc1Cl
InChIInChI=1S/C17H26ClN7/c1-10(19)5-15(20)23-16-14(18)9-22-17(24-16)25(2)13-4-3-11-7-21-8-12(11)6-13/h5,9,11-13,21H,3-4,6-8,19H2,1-2H3,(H2,20,22,23,24)/p+1/b10-5-
InChIKeyROYBQJSTNPSIGS-YHYXMXQVSA-O
XLogP1.22
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.91
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide?
The IUPAC name of (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide (CID 146758469) is (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide.
What is the SMILES notation for (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide?
The canonical SMILES for (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide is C/C(N)=C/C(N)=N/c1nc(N(C)C2CCC3CNCC3C2)[nH+]cc1Cl.
What is the InChIKey of (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide?
The InChIKey is ROYBQJSTNPSIGS-YHYXMXQVSA-O. The full InChI is InChI=1S/C17H26ClN7/c1-10(19)5-15(20)23-16-14(18)9-22-17(24-16)25(2)13-4-3-11-7-21-8-12(11)6-13/h5,9,11-13,21H,3-4,6-8,19H2,1-2H3,(H2,20,22,23,24)/p+1/b10-5-.
What are the key properties of (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide?
(Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide has a molecular weight of 364.91 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[2-[2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl(methyl)amino]-5-chloropyrimidin-1-ium-4-yl]-3-aminobut-2-enimidamide is sourced from PubChem (CID 146758469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).