6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride

C16H27Cl2N7S2 — CID 154902013

IUPAC6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCc1nnc(SCCCNc2cc(C3CC(N)C3)nc(N(C)C)n2)s1.Cl.Cl
InChIInChI=1S/C16H25N7S2.2ClH/c1-10-21-22-16(25-10)24-6-4-5-18-14-9-13(11-7-12(17)8-11)19-15(20-14)23(2)3;;/h9,11-12H,4-8,17H2,1-3H3,(H,18,19,20);2*1H
InChIKeySNHUKZKSAXWVCN-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.35
Rot. Bonds8

About 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride

6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride (PubChem CID 154902013) has the molecular formula C16H27Cl2N7S2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride
PubChem CID154902013
Molecular FormulaC16H27Cl2N7S2
Molecular Weight452.48 g/mol
Exact Mass451.11
IUPAC Name6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride
SMILESCc1nnc(SCCCNc2cc(C3CC(N)C3)nc(N(C)C)n2)s1.Cl.Cl
InChIInChI=1S/C16H25N7S2.2ClH/c1-10-21-22-16(25-10)24-6-4-5-18-14-9-13(11-7-12(17)8-11)19-15(20-14)23(2)3;;/h9,11-12H,4-8,17H2,1-3H3,(H,18,19,20);2*1H
InChIKeySNHUKZKSAXWVCN-UHFFFAOYSA-N
XLogP3.35
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride (CID 154902013) is 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride is Cc1nnc(SCCCNc2cc(C3CC(N)C3)nc(N(C)C)n2)s1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is SNHUKZKSAXWVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7S2.2ClH/c1-10-21-22-16(25-10)24-6-4-5-18-14-9-13(11-7-12(17)8-11)19-15(20-14)23(2)3;;/h9,11-12H,4-8,17H2,1-3H3,(H,18,19,20);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride?
6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 452.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).