6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine

C18H23N7 — CID 91763313

IUPAC6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCCc2nc3ccccc3[nH]2)cc(C2CC(N)C2)n1
InChIInChI=1S/C18H23N7/c19-12-8-11(9-12)15-10-17(25-18(20)24-15)21-7-3-6-16-22-13-4-1-2-5-14(13)23-16/h1-2,4-5,10-12H,3,6-9,19H2,(H,22,23)(H3,20,21,24,25)
InChIKeyPWJSCLRKCHJMFD-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.18
Rot. Bonds6

About 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine

6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 91763313) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine
PubChem CID91763313
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCCCc2nc3ccccc3[nH]2)cc(C2CC(N)C2)n1
InChIInChI=1S/C18H23N7/c19-12-8-11(9-12)15-10-17(25-18(20)24-15)21-7-3-6-16-22-13-4-1-2-5-14(13)23-16/h1-2,4-5,10-12H,3,6-9,19H2,(H,22,23)(H3,20,21,24,25)
InChIKeyPWJSCLRKCHJMFD-UHFFFAOYSA-N
XLogP2.18
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminocyclobutyl)-4-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]pyrimidine-2,4-diamine
CID 91763057
6-(3-aminocyclobutyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 91766519
4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
CID 91792554
3-[2-amino-6-(3-phenylpropylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91788557
6-(3-aminocyclobutyl)-4-N-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902401
6-(3-aminocyclobutyl)-4-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]pyrimidine-2,4-diamine
CID 91768815
6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride
CID 154903125
4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56915543
N-[3-(1H-benzimidazol-2-yl)propyl]-6-chloropyrazin-2-amine
CID 133359322
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpyrimidin-4-amine
CID 134713026
N'-[3-(1H-benzimidazol-2-yl)propyl]propane-1,3-diamine
CID 83961805
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine (CID 91763313) is 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine is Nc1nc(NCCCc2nc3ccccc3[nH]2)cc(C2CC(N)C2)n1.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is PWJSCLRKCHJMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7/c19-12-8-11(9-12)15-10-17(25-18(20)24-15)21-7-3-6-16-22-13-4-1-2-5-14(13)23-16/h1-2,4-5,10-12H,3,6-9,19H2,(H,22,23)(H3,20,21,24,25).
What are the key properties of 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine?
6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 337.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-4-N-[3-(1H-benzimidazol-2-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91763313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).