5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride

C18H25ClN4O — CID 14570160

IUPAC5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2C.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-4-5-13-6-12(7-14-9-21-18(20)22-17(14)19)8-15-10(2)11(3)23-16(13)15;/h6,8-11H,4-5,7H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyVDBOHPDSWSQOKO-UHFFFAOYSA-N
MW348.88 g/mol
LogP3.49
Rot. Bonds4

About 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride

5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 14570160) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride
PubChem CID14570160
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2C.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-4-5-13-6-12(7-14-9-21-18(20)22-17(14)19)8-15-10(2)11(3)23-16(13)15;/h6,8-11H,4-5,7H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyVDBOHPDSWSQOKO-UHFFFAOYSA-N
XLogP3.49
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride (CID 14570160) is 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride is CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2C.Cl.
What is the InChIKey of 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is VDBOHPDSWSQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-4-5-13-6-12(7-14-9-21-18(20)22-17(14)19)8-15-10(2)11(3)23-16(13)15;/h6,8-11H,4-5,7H2,1-3H3,(H4,19,20,21,22);1H.
What are the key properties of 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethyl-7-propyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 14570160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).