2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide

C15H20N8O — CID 18460850

IUPAC2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NCCN=C(N)N)ncc2C(N)=O)c1
InChIInChI=1S/C15H20N8O/c1-9-3-2-4-10(7-9)22-13-11(12(16)24)8-21-15(23-13)20-6-5-19-14(17)18/h2-4,7-8H,5-6H2,1H3,(H2,16,24)(H4,17,18,19)(H2,20,21,22,23)
InChIKeyHAQLEXVPBJORKC-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.31
Rot. Bonds7

About 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 18460850) has the molecular formula C15H20N8O and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID18460850
Molecular FormulaC15H20N8O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NCCN=C(N)N)ncc2C(N)=O)c1
InChIInChI=1S/C15H20N8O/c1-9-3-2-4-10(7-9)22-13-11(12(16)24)8-21-15(23-13)20-6-5-19-14(17)18/h2-4,7-8H,5-6H2,1H3,(H2,16,24)(H4,17,18,19)(H2,20,21,22,23)
InChIKeyHAQLEXVPBJORKC-UHFFFAOYSA-N
XLogP0.31
TPSA157.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
2-(2-aminoethylamino)-4-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 15458392
3-[[2-(2-aminoethylamino)-5-carbamoylpyrimidin-4-yl]amino]benzoic acid
CID 18460852
2-(2-aminoethylamino)-4-anilinopyrimidine-5-carboxamide
CID 22958832
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide;dihydrochloride
CID 90664659
2-(4-imino-1-pyridinyl)-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 70657945
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
CID 143890464
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 18460850) is 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(NCCN=C(N)N)ncc2C(N)=O)c1.
What is the InChIKey of 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is HAQLEXVPBJORKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O/c1-9-3-2-4-10(7-9)22-13-11(12(16)24)8-21-15(23-13)20-6-5-19-14(17)18/h2-4,7-8H,5-6H2,1H3,(H2,16,24)(H4,17,18,19)(H2,20,21,22,23).
What are the key properties of 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 328.38 g/mol, XLogP of 0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 18460850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).