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

C19H27N5O2 — CID 23647873

IUPAC6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C[C@H](C)O2
InChIInChI=1S/C19H27N5O2/c1-4-14-17(18(20)23-19(21)22-14)13-6-7-16-15(10-13)24(8-5-9-25-3)11-12(2)26-16/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H4,20,21,22,23)/t12-/m0/s1
InChIKeyJXDVAXZXKPBBKM-LBPRGKRZSA-N
MW357.46 g/mol
LogP2.49
Rot. Bonds6

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

6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine (PubChem CID 23647873) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
PubChem CID23647873
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C[C@H](C)O2
InChIInChI=1S/C19H27N5O2/c1-4-14-17(18(20)23-19(21)22-14)13-6-7-16-15(10-13)24(8-5-9-25-3)11-12(2)26-16/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H4,20,21,22,23)/t12-/m0/s1
InChIKeyJXDVAXZXKPBBKM-LBPRGKRZSA-N
XLogP2.49
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.49
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 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine (CID 23647873) is 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C[C@H](C)O2.
What is the InChIKey of 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
The InChIKey is JXDVAXZXKPBBKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-4-14-17(18(20)23-19(21)22-14)13-6-7-16-15(10-13)24(8-5-9-25-3)11-12(2)26-16/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H4,20,21,22,23)/t12-/m0/s1.
What are the key properties of 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine?
6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine has a molecular weight of 357.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(2S)-4-(3-methoxypropyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23647873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).