5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine

C13H15ClN6 — CID 122148609

IUPAC5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
SMILESC#CCn1ccc(CN(CC)c2ncnc(N)c2Cl)n1
InChIInChI=1S/C13H15ClN6/c1-3-6-20-7-5-10(18-20)8-19(4-2)13-11(14)12(15)16-9-17-13/h1,5,7,9H,4,6,8H2,2H3,(H2,15,16,17)
InChIKeyODSZAZNUUZZIDL-UHFFFAOYSA-N
MW290.76 g/mol
LogP1.57
Rot. Bonds5

About 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine

5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 122148609) has the molecular formula C13H15ClN6 and a molecular weight of 290.76 g/mol. Its IUPAC name is 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID122148609
Molecular FormulaC13H15ClN6
Molecular Weight290.76 g/mol
Exact Mass290.10
IUPAC Name5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine
SMILESC#CCn1ccc(CN(CC)c2ncnc(N)c2Cl)n1
InChIInChI=1S/C13H15ClN6/c1-3-6-20-7-5-10(18-20)8-19(4-2)13-11(14)12(15)16-9-17-13/h1,5,7,9H,4,6,8H2,2H3,(H2,15,16,17)
InChIKeyODSZAZNUUZZIDL-UHFFFAOYSA-N
XLogP1.57
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.76
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine (CID 122148609) is 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine is C#CCn1ccc(CN(CC)c2ncnc(N)c2Cl)n1.
What is the InChIKey of 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is ODSZAZNUUZZIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6/c1-3-6-20-7-5-10(18-20)8-19(4-2)13-11(14)12(15)16-9-17-13/h1,5,7,9H,4,6,8H2,2H3,(H2,15,16,17).
What are the key properties of 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine?
5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 290.76 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-ethyl-4-N-[(1-prop-2-ynylpyrazol-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 122148609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).