4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

C16H25N7 — CID 122131138

IUPAC4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESCCn1cc(CN(C)c2cc(N3CCCC3)nc(N)n2)c(C)n1
InChIInChI=1S/C16H25N7/c1-4-23-11-13(12(2)20-23)10-21(3)14-9-15(19-16(17)18-14)22-7-5-6-8-22/h9,11H,4-8,10H2,1-3H3,(H2,17,18,19)
InChIKeyRUBHSFUDYBOUTN-UHFFFAOYSA-N
MW315.43 g/mol
LogP1.82
Rot. Bonds5

About 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (PubChem CID 122131138) has the molecular formula C16H25N7 and a molecular weight of 315.43 g/mol. Its IUPAC name is 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
PubChem CID122131138
Molecular FormulaC16H25N7
Molecular Weight315.43 g/mol
Exact Mass315.22
IUPAC Name4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine
SMILESCCn1cc(CN(C)c2cc(N3CCCC3)nc(N)n2)c(C)n1
InChIInChI=1S/C16H25N7/c1-4-23-11-13(12(2)20-23)10-21(3)14-9-15(19-16(17)18-14)22-7-5-6-8-22/h9,11H,4-8,10H2,1-3H3,(H2,17,18,19)
InChIKeyRUBHSFUDYBOUTN-UHFFFAOYSA-N
XLogP1.82
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine (CID 122131138) is 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is CCn1cc(CN(C)c2cc(N3CCCC3)nc(N)n2)c(C)n1.
What is the InChIKey of 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is RUBHSFUDYBOUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7/c1-4-23-11-13(12(2)20-23)10-21(3)14-9-15(19-16(17)18-14)22-7-5-6-8-22/h9,11H,4-8,10H2,1-3H3,(H2,17,18,19).
What are the key properties of 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine?
4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 315.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-N-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 122131138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).