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

C12H17N5 — CID 116974349

IUPAC2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine
SMILESCC(C)(CN)Nc1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C12H17N5/c1-12(2,8-13)17-11-15-6-10(7-16-11)9-3-4-14-5-9/h3-7,14H,8,13H2,1-2H3,(H,15,16,17)
InChIKeyVWYHLIIXZDAENH-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.62
Rot. Bonds4

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

2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine (PubChem CID 116974349) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine
PubChem CID116974349
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine
SMILESCC(C)(CN)Nc1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C12H17N5/c1-12(2,8-13)17-11-15-6-10(7-16-11)9-3-4-14-5-9/h3-7,14H,8,13H2,1-2H3,(H,15,16,17)
InChIKeyVWYHLIIXZDAENH-UHFFFAOYSA-N
XLogP1.62
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine?
The IUPAC name of 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine (CID 116974349) is 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine.
What is the SMILES notation for 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine?
The canonical SMILES for 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine is CC(C)(CN)Nc1ncc(-c2cc[nH]c2)cn1.
What is the InChIKey of 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine?
The InChIKey is VWYHLIIXZDAENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-12(2,8-13)17-11-15-6-10(7-16-11)9-3-4-14-5-9/h3-7,14H,8,13H2,1-2H3,(H,15,16,17).
What are the key properties of 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine?
2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-N-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]propane-1,2-diamine is sourced from PubChem (CID 116974349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).