6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine

C18H25N5O2 — CID 23647869

IUPAC6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2
InChIInChI=1S/C18H25N5O2/c1-3-13-16(17(19)22-18(20)21-13)12-5-6-15-14(11-12)23(8-10-25-15)7-4-9-24-2/h5-6,11H,3-4,7-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyVDMCOJCRDIIQBP-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.11
Rot. Bonds6

About 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine

6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine (PubChem CID 23647869) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
PubChem CID23647869
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2
InChIInChI=1S/C18H25N5O2/c1-3-13-16(17(19)22-18(20)21-13)12-5-6-15-14(11-12)23(8-10-25-15)7-4-9-24-2/h5-6,11H,3-4,7-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyVDMCOJCRDIIQBP-UHFFFAOYSA-N
XLogP2.11
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.11
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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Related Compounds

CID 50992060
CID 50992060
CID 60199138
CID 60199138
CID 6914629
CID 6914629
CID 23647886
CID 23647886
CID 23647893
CID 23647893
CID 6914627
CID 6914627
CID 11453509
CID 11453509
CID 60199139
CID 60199139
CID 6914628
CID 6914628
CID 11504581
CID 11504581
CID 16043268
CID 16043268
CID 23647871
CID 23647871

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine (CID 23647869) is 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2.
What is the InChIKey of 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
The InChIKey is VDMCOJCRDIIQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-13-16(17(19)22-18(20)21-13)12-5-6-15-14(11-12)23(8-10-25-15)7-4-9-24-2/h5-6,11H,3-4,7-10H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine has a molecular weight of 343.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23647869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).