N-methylpyrimidin-4-amine;propanedioic acid

C8H11N3O4 — CID 70381240

IUPACN-methylpyrimidin-4-amine;propanedioic acid
SMILESCNc1ccncn1.O=C(O)CC(=O)O
InChIInChI=1S/C5H7N3.C3H4O4/c1-6-5-2-3-7-4-8-5;4-2(5)1-3(6)7/h2-4H,1H3,(H,6,7,8);1H2,(H,4,5)(H,6,7)
InChIKeyTVJNGKUSJMFWGV-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.06
Rot. Bonds3

About N-methylpyrimidin-4-amine;propanedioic acid

N-methylpyrimidin-4-amine;propanedioic acid (PubChem CID 70381240) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is N-methylpyrimidin-4-amine;propanedioic acid.

Molecular Properties

Compound NameN-methylpyrimidin-4-amine;propanedioic acid
PubChem CID70381240
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC NameN-methylpyrimidin-4-amine;propanedioic acid
SMILESCNc1ccncn1.O=C(O)CC(=O)O
InChIInChI=1S/C5H7N3.C3H4O4/c1-6-5-2-3-7-4-8-5;4-2(5)1-3(6)7/h2-4H,1H3,(H,6,7,8);1H2,(H,4,5)(H,6,7)
InChIKeyTVJNGKUSJMFWGV-UHFFFAOYSA-N
XLogP0.06
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(Pyrimidin-2-yl)amino]propanoic acid
CID 10511282
4-N-(3-aminopropyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155512724
4-N-(2-aminoethyl)-2-N-(2,2-dimethylpropyl)pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155567107
2-Pyrimidin-4-ylguanidine;2,2,2-trifluoroacetic acid
CID 162657343
2-(4-Aminopyrimidin-2-yl)acetic acid
CID 70518030
N-Pyrimidin-4-ylglycine
CID 12588259
Pyrimidine acetic acid
CID 15758414
4-(Pyrimidin-2-ylamino)butanoic acid
CID 16228606
(Pyrimidin-2-yl)propanedioic acid
CID 55267291
Pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69031747
Pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 69377392
Pyrimidine-2,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 87223598

Frequently Asked Questions

What is the IUPAC name of N-methylpyrimidin-4-amine;propanedioic acid?
The IUPAC name of N-methylpyrimidin-4-amine;propanedioic acid (CID 70381240) is N-methylpyrimidin-4-amine;propanedioic acid.
What is the SMILES notation for N-methylpyrimidin-4-amine;propanedioic acid?
The canonical SMILES for N-methylpyrimidin-4-amine;propanedioic acid is CNc1ccncn1.O=C(O)CC(=O)O.
What is the InChIKey of N-methylpyrimidin-4-amine;propanedioic acid?
The InChIKey is TVJNGKUSJMFWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3.C3H4O4/c1-6-5-2-3-7-4-8-5;4-2(5)1-3(6)7/h2-4H,1H3,(H,6,7,8);1H2,(H,4,5)(H,6,7).
What are the key properties of N-methylpyrimidin-4-amine;propanedioic acid?
N-methylpyrimidin-4-amine;propanedioic acid has a molecular weight of 213.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpyrimidin-4-amine;propanedioic acid is sourced from PubChem (CID 70381240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).