N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine

C12H17N5 — CID 116974450

IUPACN-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCNCCCNc1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C12H17N5/c1-13-4-2-5-15-12-16-8-11(9-17-12)10-3-6-14-7-10/h3,6-9,13-14H,2,4-5H2,1H3,(H,15,16,17)
InChIKeyNYTKCAXIKDCXEJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.49
Rot. Bonds6

About N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine

N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 116974450) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID116974450
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC NameN-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCNCCCNc1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C12H17N5/c1-13-4-2-5-15-12-16-8-11(9-17-12)10-3-6-14-7-10/h3,6-9,13-14H,2,4-5H2,1H3,(H,15,16,17)
InChIKeyNYTKCAXIKDCXEJ-UHFFFAOYSA-N
XLogP1.49
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine (CID 116974450) is N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine is CNCCCNc1ncc(-c2cc[nH]c2)cn1.
What is the InChIKey of N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is NYTKCAXIKDCXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-13-4-2-5-15-12-16-8-11(9-17-12)10-3-6-14-7-10/h3,6-9,13-14H,2,4-5H2,1H3,(H,15,16,17).
What are the key properties of N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine?
N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 116974450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).