4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine

C9H17N5 — CID 154253562

IUPAC4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CC2CCCN2)C=CN1
InChIInChI=1S/C9H17N5/c10-8-13-5-3-9(11,14-8)6-7-2-1-4-12-7/h3,5,7,12H,1-2,4,6,11H2,(H3,10,13,14)
InChIKeyDFXRDFHLOICLSF-UHFFFAOYSA-N
MW195.27 g/mol
LogP-0.78
Rot. Bonds2

About 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine

4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 154253562) has the molecular formula C9H17N5 and a molecular weight of 195.27 g/mol. Its IUPAC name is 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine
PubChem CID154253562
Molecular FormulaC9H17N5
Molecular Weight195.27 g/mol
Exact Mass195.15
IUPAC Name4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CC2CCCN2)C=CN1
InChIInChI=1S/C9H17N5/c10-8-13-5-3-9(11,14-8)6-7-2-1-4-12-7/h3,5,7,12H,1-2,4,6,11H2,(H3,10,13,14)
InChIKeyDFXRDFHLOICLSF-UHFFFAOYSA-N
XLogP-0.78
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine (CID 154253562) is 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(CC2CCCN2)C=CN1.
What is the InChIKey of 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is DFXRDFHLOICLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5/c10-8-13-5-3-9(11,14-8)6-7-2-1-4-12-7/h3,5,7,12H,1-2,4,6,11H2,(H3,10,13,14).
What are the key properties of 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine?
4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 195.27 g/mol, XLogP of -0.78, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154253562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).