[1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone

C14H18BrN7O2 — CID 77107697

IUPAC[1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(-n2cc(C(=O)N3CCOCC3)cn2)nc(N)c1Br
InChIInChI=1S/C14H18BrN7O2/c1-2-17-12-10(15)11(16)19-14(20-12)22-8-9(7-18-22)13(23)21-3-5-24-6-4-21/h7-8H,2-6H2,1H3,(H3,16,17,19,20)
InChIKeyLKNYBALOJJKOGD-UHFFFAOYSA-N
MW396.25 g/mol
LogP0.91
Rot. Bonds4

About [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone

[1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 77107697) has the molecular formula C14H18BrN7O2 and a molecular weight of 396.25 g/mol. Its IUPAC name is [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone
PubChem CID77107697
Molecular FormulaC14H18BrN7O2
Molecular Weight396.25 g/mol
Exact Mass395.07
IUPAC Name[1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone
SMILESCCNc1nc(-n2cc(C(=O)N3CCOCC3)cn2)nc(N)c1Br
InChIInChI=1S/C14H18BrN7O2/c1-2-17-12-10(15)11(16)19-14(20-12)22-8-9(7-18-22)13(23)21-3-5-24-6-4-21/h7-8H,2-6H2,1H3,(H3,16,17,19,20)
InChIKeyLKNYBALOJJKOGD-UHFFFAOYSA-N
XLogP0.91
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone (CID 77107697) is [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone is CCNc1nc(-n2cc(C(=O)N3CCOCC3)cn2)nc(N)c1Br.
What is the InChIKey of [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is LKNYBALOJJKOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN7O2/c1-2-17-12-10(15)11(16)19-14(20-12)22-8-9(7-18-22)13(23)21-3-5-24-6-4-21/h7-8H,2-6H2,1H3,(H3,16,17,19,20).
What are the key properties of [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone?
[1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 396.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-amino-5-bromo-6-(ethylamino)pyrimidin-2-yl]pyrazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 77107697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).