4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine

C20H29N5 — CID 135271017

IUPAC4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1Cc2ccccc2C1
InChIInChI=1S/C20H29N5/c1-3-4-11-22-19-18(15(2)23-20(21)24-19)10-7-12-25-13-16-8-5-6-9-17(16)14-25/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H3,21,22,23,24)
InChIKeyIVMNOKMUWPUSRR-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.53
Rot. Bonds8

About 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine

4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 135271017) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine
PubChem CID135271017
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1Cc2ccccc2C1
InChIInChI=1S/C20H29N5/c1-3-4-11-22-19-18(15(2)23-20(21)24-19)10-7-12-25-13-16-8-5-6-9-17(16)14-25/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H3,21,22,23,24)
InChIKeyIVMNOKMUWPUSRR-UHFFFAOYSA-N
XLogP3.53
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine (CID 135271017) is 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCN1Cc2ccccc2C1.
What is the InChIKey of 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is IVMNOKMUWPUSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-3-4-11-22-19-18(15(2)23-20(21)24-19)10-7-12-25-13-16-8-5-6-9-17(16)14-25/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine?
4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 339.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 135271017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).