N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine

C16H18N4S — CID 43236143

IUPACN'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine
SMILESCN(CCCNc1ncnc2ccsc12)c1ccccc1
InChIInChI=1S/C16H18N4S/c1-20(13-6-3-2-4-7-13)10-5-9-17-16-15-14(8-11-21-15)18-12-19-16/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,17,18,19)
InChIKeyNBMRXGZJEKRLBV-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.63
Rot. Bonds6

About N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine

N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine (PubChem CID 43236143) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine
PubChem CID43236143
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine
SMILESCN(CCCNc1ncnc2ccsc12)c1ccccc1
InChIInChI=1S/C16H18N4S/c1-20(13-6-3-2-4-7-13)10-5-9-17-16-15-14(8-11-21-15)18-12-19-16/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,17,18,19)
InChIKeyNBMRXGZJEKRLBV-UHFFFAOYSA-N
XLogP3.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(Piperazin-1-yl)thieno[3,2-d]pyrimidine
CID 2760428
N-(4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL)-N',N'-dimethyl-benzene-1,4-diamine
CID 447962
N-(3-bromophenyl)thieno[3,2-d]pyrimidin-4-amine
CID 5328383
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
2-Ethyl-4-pyridin-2-ylthieno[3,2-d]pyrimidine
CID 9964781
6-Phenyl-thieno[3,2-d]pyrimidin-4-ylamine
CID 11499583
1-Phenyl-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138107
1-(3-Fluorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138112
1-Cyclohexyl-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138118
4-Anilinothieno[2,3-d]pyrimidine
CID 2477685
N-(2-pyridin-2-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2509600

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine?
The IUPAC name of N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine (CID 43236143) is N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine is CN(CCCNc1ncnc2ccsc12)c1ccccc1.
What is the InChIKey of N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine?
The InChIKey is NBMRXGZJEKRLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-20(13-6-3-2-4-7-13)10-5-9-17-16-15-14(8-11-21-15)18-12-19-16/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,17,18,19).
What are the key properties of N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine?
N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine has a molecular weight of 298.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-phenyl-N-thieno[3,2-d]pyrimidin-4-ylpropane-1,3-diamine is sourced from PubChem (CID 43236143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).