4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine

C14H13N5 — CID 116974905

IUPAC4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ncc(-c3ccc[nH]3)cn2)cc1
InChIInChI=1S/C14H13N5/c15-11-3-5-12(6-4-11)19-14-17-8-10(9-18-14)13-2-1-7-16-13/h1-9,16H,15H2,(H,17,18,19)
InChIKeyBMBNYRXMBZXMSC-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.80
Rot. Bonds3

About 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine

4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 116974905) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine
PubChem CID116974905
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ncc(-c3ccc[nH]3)cn2)cc1
InChIInChI=1S/C14H13N5/c15-11-3-5-12(6-4-11)19-14-17-8-10(9-18-14)13-2-1-7-16-13/h1-9,16H,15H2,(H,17,18,19)
InChIKeyBMBNYRXMBZXMSC-UHFFFAOYSA-N
XLogP2.80
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-Aminoquinazoline
CID 589288
4-Phenylpyrimidine
CID 18923
2-(pyridin-3-yl)-1H-1,3-benzodiazole
CID 247635
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
3-(1H-imidazol-5-yl)pyridine
CID 3040177
Rolodine
CID 5359646
Immethridine
CID 9989505
2-Amino-4-phenylpyrimidine
CID 598777
4-{Imidazo[1,2-a]pyrimidin-2-yl}aniline
CID 821089
3-(Imidazo(1,2-a)pyrimidin-2-yl)aniline
CID 1477845
Ngd 94-1
CID 188942
FR-79620
CID 10421577

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine (CID 116974905) is 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine is Nc1ccc(Nc2ncc(-c3ccc[nH]3)cn2)cc1.
What is the InChIKey of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The InChIKey is BMBNYRXMBZXMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c15-11-3-5-12(6-4-11)19-14-17-8-10(9-18-14)13-2-1-7-16-13/h1-9,16H,15H2,(H,17,18,19).
What are the key properties of 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine?
4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 251.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 116974905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).