N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide

C19H28N12O2 — CID 143780293

IUPACN'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1cc2c(=O)n([C@H](C)Cn3ncnn3)cnc2cc1C=O.CCCN(N)/N=C\N
InChIInChI=1S/C15H16N8O2.C4H12N4/c1-10(5-23-20-8-19-21-23)22-9-18-14-3-11(6-24)13(17-7-16-2)4-12(14)15(22)25;1-2-3-8(6)7-4-5/h3-4,6-10H,5H2,1-2H3,(H,16,17);4H,2-3,6H2,1H3,(H2,5,7)/t10-;/m1./s1
InChIKeyNUXWZLWQOLHETC-HNCPQSOCSA-N
MW456.52 g/mol
LogP0.00
Rot. Bonds9

About N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide

N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide (PubChem CID 143780293) has the molecular formula C19H28N12O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide
PubChem CID143780293
Molecular FormulaC19H28N12O2
Molecular Weight456.52 g/mol
Exact Mass456.25
IUPAC NameN'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide
SMILESC/N=C/Nc1cc2c(=O)n([C@H](C)Cn3ncnn3)cnc2cc1C=O.CCCN(N)/N=C\N
InChIInChI=1S/C15H16N8O2.C4H12N4/c1-10(5-23-20-8-19-21-23)22-9-18-14-3-11(6-24)13(17-7-16-2)4-12(14)15(22)25;1-2-3-8(6)7-4-5/h3-4,6-10H,5H2,1-2H3,(H,16,17);4H,2-3,6H2,1H3,(H2,5,7)/t10-;/m1./s1
InChIKeyNUXWZLWQOLHETC-HNCPQSOCSA-N
XLogP0.00
TPSA187.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234353
8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234041
8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 59543891
6-amino-3-propan-2-ylquinazolin-4-one
CID 16641534
3-(1-aminoethyl)-6-chloroquinazolin-4-one
CID 117264019
5-(tetrazol-2-ylmethyl)-1-benzofuran-7-carbaldehyde
CID 21220935
methyl 3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoate
CID 58967469
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011433
propan-2-yl 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4151061
3-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-methylamino]propanoic acid
CID 82032549
N-[5-(2-amino-1,3-benzoxazol-5-yl)-2-butanoylphenyl]-N'-methylmethanimidamide
CID 144716923
2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carbaldehyde
CID 62756528

Frequently Asked Questions

What is the IUPAC name of N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide?
The IUPAC name of N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide (CID 143780293) is N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide?
The canonical SMILES for N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide is C/N=C/Nc1cc2c(=O)n([C@H](C)Cn3ncnn3)cnc2cc1C=O.CCCN(N)/N=C\N.
What is the InChIKey of N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide?
The InChIKey is NUXWZLWQOLHETC-HNCPQSOCSA-N. The full InChI is InChI=1S/C15H16N8O2.C4H12N4/c1-10(5-23-20-8-19-21-23)22-9-18-14-3-11(6-24)13(17-7-16-2)4-12(14)15(22)25;1-2-3-8(6)7-4-5/h3-4,6-10H,5H2,1-2H3,(H,16,17);4H,2-3,6H2,1H3,(H2,5,7)/t10-;/m1./s1.
What are the key properties of N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide?
N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide has a molecular weight of 456.52 g/mol, XLogP of 0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 143780293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).