(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium

C18H25IN9O2+ — CID 163577969

IUPAC(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium
SMILES[H]/N=C(\I)c1c(N)ncnc1[NH2+]c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H24IN9O2/c1-18(2,3)30-17(29)28-6-4-27(5-7-28)12-8-11(22-9-23-12)26-16-13(14(19)20)15(21)24-10-25-16/h8-10,20H,4-7H2,1-3H3,(H3,21,22,23,24,25,26)/p+1/b20-14-
InChIKeyGFDPLONSHKMSHW-ZHZULCJRSA-O
MW526.36 g/mol
LogP1.19
Rot. Bonds4

About (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium

(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium (PubChem CID 163577969) has the molecular formula C18H25IN9O2+ and a molecular weight of 526.36 g/mol. Its IUPAC name is (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium.

Molecular Properties

Compound Name(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium
PubChem CID163577969
Molecular FormulaC18H25IN9O2+
Molecular Weight526.36 g/mol
Exact Mass526.12
IUPAC Name(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium
SMILES[H]/N=C(\I)c1c(N)ncnc1[NH2+]c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C18H24IN9O2/c1-18(2,3)30-17(29)28-6-4-27(5-7-28)12-8-11(22-9-23-12)26-16-13(14(19)20)15(21)24-10-25-16/h8-10,20H,4-7H2,1-3H3,(H3,21,22,23,24,25,26)/p+1/b20-14-
InChIKeyGFDPLONSHKMSHW-ZHZULCJRSA-O
XLogP1.19
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 144953028
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
CID 174277550
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849691
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620

Frequently Asked Questions

What is the IUPAC name of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium?
The IUPAC name of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium (CID 163577969) is (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium.
What is the SMILES notation for (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium?
The canonical SMILES for (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium is [H]/N=C(\I)c1c(N)ncnc1[NH2+]c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncn1.
What is the InChIKey of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium?
The InChIKey is GFDPLONSHKMSHW-ZHZULCJRSA-O. The full InChI is InChI=1S/C18H24IN9O2/c1-18(2,3)30-17(29)28-6-4-27(5-7-28)12-8-11(22-9-23-12)26-16-13(14(19)20)15(21)24-10-25-16/h8-10,20H,4-7H2,1-3H3,(H3,21,22,23,24,25,26)/p+1/b20-14-.
What are the key properties of (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium?
(6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium has a molecular weight of 526.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5-carbonimidiodidoylpyrimidin-4-yl)-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-4-yl]azanium is sourced from PubChem (CID 163577969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).