4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine

C17H30N6O — CID 124731002

IUPAC4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCN(C[C@H]3CCOC3)CC2)nc(N)n1
InChIInChI=1S/C17H30N6O/c1-2-3-5-19-15-11-16(21-17(18)20-15)23-8-6-22(7-9-23)12-14-4-10-24-13-14/h11,14H,2-10,12-13H2,1H3,(H3,18,19,20,21)/t14-/m1/s1
InChIKeyIKWLPRDZXADSKK-CQSZACIVSA-N
MW334.47 g/mol
LogP1.43
Rot. Bonds7

About 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine

4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 124731002) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID124731002
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCCCCNc1cc(N2CCN(C[C@H]3CCOC3)CC2)nc(N)n1
InChIInChI=1S/C17H30N6O/c1-2-3-5-19-15-11-16(21-17(18)20-15)23-8-6-22(7-9-23)12-14-4-10-24-13-14/h11,14H,2-10,12-13H2,1H3,(H3,18,19,20,21)/t14-/m1/s1
InChIKeyIKWLPRDZXADSKK-CQSZACIVSA-N
XLogP1.43
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 124731002) is 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine is CCCCNc1cc(N2CCN(C[C@H]3CCOC3)CC2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is IKWLPRDZXADSKK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H30N6O/c1-2-3-5-19-15-11-16(21-17(18)20-15)23-8-6-22(7-9-23)12-14-4-10-24-13-14/h11,14H,2-10,12-13H2,1H3,(H3,18,19,20,21)/t14-/m1/s1.
What are the key properties of 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine?
4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 334.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 124731002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).